0s autopkgtest [10:25:37]: starting date and time: 2025-03-15 10:25:37+0000 0s autopkgtest [10:25:37]: git checkout: 325255d2 Merge branch 'pin-any-arch' into 'ubuntu/production' 0s autopkgtest [10:25:37]: host juju-7f2275-prod-proposed-migration-environment-20; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.lv17tbzk/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed=src:glibc --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=glibc/2.41-1ubuntu2 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-20@bos03-arm64-32.secgroup --name adt-plucky-arm64-pycifrw-20250315-102537-juju-7f2275-prod-proposed-migration-environment-20-9f5aacb3-c757-4399-ac3b-6c62fe2c3287 --image adt/ubuntu-plucky-arm64-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-20 --net-id=net_prod-proposed-migration -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,keyserver.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com,radosgw.ps5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 203s autopkgtest [10:29:00]: testbed dpkg architecture: arm64 203s autopkgtest [10:29:00]: testbed apt version: 2.9.33 204s autopkgtest [10:29:01]: @@@@@@@@@@@@@@@@@@@@ test bed setup 204s autopkgtest [10:29:01]: testbed release detected to be: None 205s autopkgtest [10:29:02]: updating testbed package index (apt update) 205s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [126 kB] 206s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 206s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 206s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 206s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [437 kB] 206s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [51.3 kB] 206s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [17.9 kB] 206s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 Packages [83.0 kB] 206s Get:9 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 c-n-f Metadata [1576 B] 206s Get:10 http://ftpmaster.internal/ubuntu plucky-proposed/restricted arm64 c-n-f Metadata [116 B] 206s Get:11 http://ftpmaster.internal/ubuntu plucky-proposed/universe arm64 Packages [380 kB] 207s Get:12 http://ftpmaster.internal/ubuntu plucky-proposed/universe arm64 c-n-f Metadata [11.9 kB] 207s Get:13 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse arm64 Packages [12.1 kB] 207s Get:14 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse arm64 c-n-f Metadata [216 B] 207s Fetched 1120 kB in 2s (576 kB/s) 209s Reading package lists... 209s Reading package lists... 210s Building dependency tree... 210s Reading state information... 211s Calculating upgrade... 211s Calculating upgrade... 211s The following packages will be upgraded: 211s python3-jinja2 strace 212s 2 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 212s Need to get 608 kB of archives. 212s After this operation, 11.3 kB of additional disk space will be used. 212s Get:1 http://ftpmaster.internal/ubuntu plucky/main arm64 strace arm64 6.13+ds-1ubuntu1 [499 kB] 212s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-jinja2 all 3.1.5-2ubuntu1 [109 kB] 213s Fetched 608 kB in 1s (566 kB/s) 214s (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 ... 117701 files and directories currently installed.) 214s Preparing to unpack .../strace_6.13+ds-1ubuntu1_arm64.deb ... 214s Unpacking strace (6.13+ds-1ubuntu1) over (6.11-0ubuntu1) ... 214s Preparing to unpack .../python3-jinja2_3.1.5-2ubuntu1_all.deb ... 214s Unpacking python3-jinja2 (3.1.5-2ubuntu1) over (3.1.5-2) ... 214s Setting up python3-jinja2 (3.1.5-2ubuntu1) ... 214s Setting up strace (6.13+ds-1ubuntu1) ... 214s Processing triggers for man-db (2.13.0-1) ... 215s Reading package lists... 215s Building dependency tree... 215s Reading state information... 216s Solving dependencies... 217s 0 upgraded, 0 newly installed, 0 to remove and 5 not upgraded. 217s autopkgtest [10:29:14]: upgrading testbed (apt dist-upgrade and autopurge) 217s Reading package lists... 217s Building dependency tree... 217s Reading state information... 219s Calculating upgrade...Starting pkgProblemResolver with broken count: 0 219s Starting 2 pkgProblemResolver with broken count: 0 219s Done 220s Entering ResolveByKeep 221s 221s Calculating upgrade... 222s The following packages will be upgraded: 222s libc-bin libc-dev-bin libc6 libc6-dev locales 222s 5 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 222s Need to get 9530 kB of archives. 222s After this operation, 0 B of additional disk space will be used. 222s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libc6-dev arm64 2.41-1ubuntu2 [1750 kB] 225s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libc-dev-bin arm64 2.41-1ubuntu2 [24.0 kB] 225s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libc6 arm64 2.41-1ubuntu2 [2910 kB] 228s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 libc-bin arm64 2.41-1ubuntu2 [600 kB] 229s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main arm64 locales all 2.41-1ubuntu2 [4246 kB] 234s Preconfiguring packages ... 234s Fetched 9530 kB in 11s (875 kB/s) 234s (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 ... 117701 files and directories currently installed.) 234s Preparing to unpack .../libc6-dev_2.41-1ubuntu2_arm64.deb ... 234s Unpacking libc6-dev:arm64 (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 234s Preparing to unpack .../libc-dev-bin_2.41-1ubuntu2_arm64.deb ... 234s Unpacking libc-dev-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 234s Preparing to unpack .../libc6_2.41-1ubuntu2_arm64.deb ... 234s Unpacking libc6:arm64 (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 234s Setting up libc6:arm64 (2.41-1ubuntu2) ... 235s (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 ... 117701 files and directories currently installed.) 235s Preparing to unpack .../libc-bin_2.41-1ubuntu2_arm64.deb ... 235s Unpacking libc-bin (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 235s Setting up libc-bin (2.41-1ubuntu2) ... 235s (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 ... 117701 files and directories currently installed.) 235s Preparing to unpack .../locales_2.41-1ubuntu2_all.deb ... 235s Unpacking locales (2.41-1ubuntu2) over (2.41-1ubuntu1) ... 235s Setting up locales (2.41-1ubuntu2) ... 236s Generating locales (this might take a while)... 238s en_US.UTF-8... done 238s Generation complete. 238s Setting up libc-dev-bin (2.41-1ubuntu2) ... 238s Setting up libc6-dev:arm64 (2.41-1ubuntu2) ... 238s Processing triggers for man-db (2.13.0-1) ... 239s Processing triggers for systemd (257.3-1ubuntu3) ... 240s Reading package lists... 240s Building dependency tree... 240s Reading state information... 240s Starting pkgProblemResolver with broken count: 0 240s Starting 2 pkgProblemResolver with broken count: 0 240s Done 241s Solving dependencies... 241s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 244s autopkgtest [10:29:41]: testbed running kernel: Linux 6.14.0-10-generic #10-Ubuntu SMP PREEMPT_DYNAMIC Wed Mar 12 15:45:31 UTC 2025 244s autopkgtest [10:29:41]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 249s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (dsc) [2180 B] 249s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (tar) [2856 kB] 249s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-4build1 (diff) [16.8 kB] 249s gpgv: Signature made Tue Mar 4 17:55:20 2025 UTC 249s gpgv: using RSA key 25E3FF2D7F469DBE7D0D4E50AFCFEC8E669CE1C2 249s gpgv: Can't check signature: No public key 249s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-4build1.dsc: no acceptable signature found 250s autopkgtest [10:29:47]: testing package pycifrw version 4.4.6-4build1 250s autopkgtest [10:29:47]: build not needed 251s autopkgtest [10:29:48]: test command1: preparing testbed 252s Reading package lists... 252s Building dependency tree... 252s Reading state information... 252s Starting pkgProblemResolver with broken count: 0 252s Starting 2 pkgProblemResolver with broken count: 0 252s Done 253s The following NEW packages will be installed: 253s libblas3 libgfortran5 liblapack3 python3-legacy-cgi python3-numpy 253s python3-numpy-dev python3-ply python3-pycifrw 253s 0 upgraded, 8 newly installed, 0 to remove and 0 not upgraded. 253s Need to get 7223 kB of archives. 253s After this operation, 31.4 MB of additional disk space will be used. 253s Get:1 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-numpy-dev arm64 1:2.2.3+ds-5 [146 kB] 254s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 libblas3 arm64 3.12.1-2 [161 kB] 254s Get:3 http://ftpmaster.internal/ubuntu plucky/main arm64 libgfortran5 arm64 15-20250222-0ubuntu1 [444 kB] 254s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 liblapack3 arm64 3.12.1-2 [2307 kB] 257s Get:5 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-numpy arm64 1:2.2.3+ds-5 [3981 kB] 261s Get:6 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-legacy-cgi all 2.6.2-1 [16.6 kB] 261s Get:7 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-ply all 3.11-7 [45.4 kB] 261s Get:8 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pycifrw arm64 4.4.6-4build1 [123 kB] 262s Fetched 7223 kB in 8s (897 kB/s) 262s Selecting previously unselected package python3-numpy-dev:arm64. 262s (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 ... 117701 files and directories currently installed.) 262s Preparing to unpack .../0-python3-numpy-dev_1%3a2.2.3+ds-5_arm64.deb ... 262s Unpacking python3-numpy-dev:arm64 (1:2.2.3+ds-5) ... 262s Selecting previously unselected package libblas3:arm64. 262s Preparing to unpack .../1-libblas3_3.12.1-2_arm64.deb ... 262s Unpacking libblas3:arm64 (3.12.1-2) ... 262s Selecting previously unselected package libgfortran5:arm64. 262s Preparing to unpack .../2-libgfortran5_15-20250222-0ubuntu1_arm64.deb ... 262s Unpacking libgfortran5:arm64 (15-20250222-0ubuntu1) ... 262s Selecting previously unselected package liblapack3:arm64. 262s Preparing to unpack .../3-liblapack3_3.12.1-2_arm64.deb ... 262s Unpacking liblapack3:arm64 (3.12.1-2) ... 262s Selecting previously unselected package python3-numpy. 262s Preparing to unpack .../4-python3-numpy_1%3a2.2.3+ds-5_arm64.deb ... 262s Unpacking python3-numpy (1:2.2.3+ds-5) ... 262s Selecting previously unselected package python3-legacy-cgi. 262s Preparing to unpack .../5-python3-legacy-cgi_2.6.2-1_all.deb ... 262s Unpacking python3-legacy-cgi (2.6.2-1) ... 262s Selecting previously unselected package python3-ply. 262s Preparing to unpack .../6-python3-ply_3.11-7_all.deb ... 262s Unpacking python3-ply (3.11-7) ... 262s Selecting previously unselected package python3-pycifrw. 262s Preparing to unpack .../7-python3-pycifrw_4.4.6-4build1_arm64.deb ... 262s Unpacking python3-pycifrw (4.4.6-4build1) ... 262s Setting up python3-ply (3.11-7) ... 262s Setting up libblas3:arm64 (3.12.1-2) ... 263s update-alternatives: using /usr/lib/aarch64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/aarch64-linux-gnu/libblas.so.3 (libblas.so.3-aarch64-linux-gnu) in auto mode 263s Setting up python3-numpy-dev:arm64 (1:2.2.3+ds-5) ... 263s Setting up libgfortran5:arm64 (15-20250222-0ubuntu1) ... 263s Setting up python3-legacy-cgi (2.6.2-1) ... 263s Setting up liblapack3:arm64 (3.12.1-2) ... 263s update-alternatives: using /usr/lib/aarch64-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/aarch64-linux-gnu/liblapack.so.3 (liblapack.so.3-aarch64-linux-gnu) in auto mode 263s Setting up python3-numpy (1:2.2.3+ds-5) ... 265s Setting up python3-pycifrw (4.4.6-4build1) ... 265s Processing triggers for man-db (2.13.0-1) ... 265s Processing triggers for libc-bin (2.41-1ubuntu2) ... 266s autopkgtest [10:30:03]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 266s autopkgtest [10:30:03]: test command1: [----------------------- 267s .........................../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 267s if method() is not None: 267s ResourceWarning: Enable tracemalloc to get the object allocation traceback 273s .......................No folding in input string... 273s Converted 273s 12345 273s 678910 273s 273s to abc>\ 273s abc> 273s abc>12345 273s abc>678910 273s abc> 273s abc> 273s Found line folded string for prefixing... 273s Found prefix CIF> 273s "\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" 273s Found prefix abc> 273s Removed indent: '12345\n678910\n\n' 273s No folding in input string... 273s Found prefix cif>< 273s Before indenting: '12345\n678910\n\n' 273s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 273s After unindent: '12345\n678910\n\n' 273s numpy data: array(1) 273s 273s loop_ 273s _item_name_1 273s _item_name#2 273s _item_%$#3 273s _address 273s _address2 273s 1 'hello' 15.462 '1 high street' 'Ecuador' 273s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 273s 3 'a space' 10804 '3 high street' 'Colombia' 273s 4 '# 4' 0.0001 '4 high st' 'Mehico' 273s _non_loop_item 'Non loop string item' 273s _number_item 15.65 273s _planet 'Saturn' 273s _satellite 'Titan' 273s _rings 'True' 273s Before: 273s 273s 273s loop_ 273s _item_name_1 273s _item_name#2 273s _item_%$#3 273s 1 'hello' 15.462 273s 2 'good_bye' -99.34 273s 3 'a space' 10804 273s 4 '# 4' 0.0001 273s _non_loop_item 'Non loop string item' 273s _number_item 15.65 273s _planet 'Saturn' 273s _satellite 'Titan' 273s _rings 'True' 273s After: 273s 273s 273s loop_ 273s _item_name_1 273s _item_%$#3 273s 1 15.462 273s 2 -99.34 273s 3 10804 273s 4 0.0001 273s _non_loop_item 'Non loop string item' 273s _number_item 15.65 273s _planet 'Saturn' 273s _satellite 'Titan' 273s _rings 'True' 273s cf.standard is None 273s ['testa', 'testb', 'testc', 'testd'] 273s Writing testa, 273s Writing testb, 273s Writing testc, 273s Writing testd, 273s All blocks output. 273s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 273s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s Not matched: [] 273s Validating block global, scope Datablock 273s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 273s Validating block ii, scope Datablock 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s cif_core.dic2.3.1 is a DDL1 dictionary 273s WARNING: ValidCifFile will be removed in the next release. 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s ['_units.code'] 273s COM_VAL1.4.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 273s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 273s Doing full dictionary initialisation 273s Target id: _import.get 273s Found explicit loop category alias: i for import 273s Target id: _dictionary_valid.application 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s ['_units.code'] 273s COM_VAL1.4.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 273s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 273s Doing full dictionary initialisation 273s Target id: _import.get 273s Found explicit loop category alias: i for import 273s Target id: _dictionary_valid.application 273s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s ['_units.code'] 273s COM_VAL1.4.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 273s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 273s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 273s Doing full dictionary initialisation 273s Target id: _import.get 273s Found explicit loop category alias: i for import 273s Target id: _dictionary_valid.application 273s DDL_DIC3.11.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s ['_units.code'] 273s COM_VAL1.4.05 is a DDLm dictionary 273s Import mode All applied to following frames 273s [] 273s Loopable cats:[] 273s Expansion list:{} 273s Expansion cat/obj values: {} 273s Keys for categories{} 276s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries... 276s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 276s Doing full dictionary initialisation 276s Target id: _import.get 276s Found explicit loop category alias: i for import 276s Target id: _dictionary_valid.application 276s DDL_DIC3.11.05 is a DDLm dictionary 276s Import mode All applied to following frames 276s ['_units.code'] 276s COM_VAL1.4.05 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 276s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 276s Doing full dictionary initialisation 276s Target id: _import.get 276s Found explicit loop category alias: i for import 276s Target id: _dictionary_valid.application 276s DDL_DIC3.11.05 is a DDLm dictionary 276s Import mode All applied to following frames 276s ['_units.code'] 276s COM_VAL1.4.05 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 276s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 276s Doing full dictionary initialisation 276s Target id: _import.get 276s Found explicit loop category alias: i for import 276s Target id: _dictionary_valid.application 276s CIF_CORE3.0.06 is a DDLm dictionary 276s Import mode All applied to following frames 276s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 276s TEMPL_ATTR1.4.08 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 276s COM_VAL1.4.05 is a DDLm dictionary 276s Import mode All applied to following frames 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 276s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 276s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 276s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 278s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 278s CIF_CORE3.0.06 is a DDLm dictionary 278s Import mode contents applied to following frames 278s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 278s Importing following frames in mode contents 278s [('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', '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_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', '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'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', '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'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', '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'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', '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'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}])] 278s TEMPL_ATTR1.4.08 is a DDLm dictionary 278s Import mode contents applied to following frames 278s [] 278s Importing following frames in mode contents 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 278s COM_VAL1.4.05 is a DDLm dictionary 278s Import mode contents applied to following frames 278s [] 278s Importing following frames in mode contents 278s [] 278s Loopable cats:[] 278s Expansion list:{} 278s Expansion cat/obj values: {} 278s Keys for categories{} 278s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 278s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 278s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 278s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 280s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]}. 280s CIF_CORE3.0.06 is a DDLm dictionary 280s Import mode All applied to following frames 280s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 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.MkXm69/build.ePp/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.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 280s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 281s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 281s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 281s CIF_CORE3.0.06 is a DDLm dictionary 281s Import mode contents applied to following frames 281s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 281s Importing following frames in mode contents 282s [('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', '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_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', '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'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', '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'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', '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'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', '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'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}])] 282s TEMPL_ATTR1.4.08 is a DDLm dictionary 282s Import mode contents applied to following frames 282s [] 282s Importing following frames in mode contents 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode contents applied to following frames 282s [] 282s Importing following frames in mode contents 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 282s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 282s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 282s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 283s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 283s CIF_MER2.4 is a DDLm dictionary 283s Import mode Full applied to following frames 283s ['pd_group'] 283s Importing following frames in mode Full 283s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 283s CIF_CORE3.0.06 is a DDLm dictionary 283s Import mode Full applied to following frames 283s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 283s Importing following frames in mode Full 284s [('_atom_type_scat.hi_ang_fox_c3', []), ('_diffrn_orient_refln.index_h', []), ('_atom_site.label', []), ('_reflns.limit_k_min', []), ('_diffrn_refln.counts_peak', []), ('_space_group.name_schoenflies', []), ('_diffrn_refln.counts_bg_1', []), ('_cell.angle_alpha_su', []), ('_diffrn_refln.angle_chi', []), ('_diffrn_refln.angle_omega', []), ('_geom_hbond.atom_site_label_d', []), ('_atom_type.atomic_number', []), ('_atom_type_scat.cromer_mann_a2', []), ('_display_colour.red', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site.cartn_y_su', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_cell_measurement_refln.index_k', []), ('_atom_site_aniso.b_12', []), ('_atom_site_aniso.b_23_su', []), ('_diffrn_refln.angle_theta', []), ('_diffrn_orient_matrix.ub_22', []), ('_atom_site_aniso.u_12', []), ('_atom_site.fract_x', []), ('_diffrn_orient_matrix.ub_21', []), ('_diffrn_orient_refln.angle_psi', []), ('_diffrn_reflns_transf_matrix.11', []), ('_geom_angle.atom_site_label_1', []), ('_geom_angle.site_symmetry_1', []), ('_geom_contact.atom_site_label_2', []), ('_cell.angle_gamma_su', []), ('_atom_site_aniso.u_33_su', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_sites_cartn_transform.vec_1', []), ('_atom_site.label_component_1', []), ('_diffrn_standard_refln.index_h', []), ('_diffrn_refln.angle_psi', []), ('_atom_site.cartn_z', []), ('_geom_torsion.atom_site_label_1', []), ('_atom_site.fract_y', []), ('_atom_sites_fract_transform.mat_21', []), ('_atom_site.fract_x_su', []), ('_diffrn_reflns.limit_h_min', []), ('_atom_site_aniso.b_33', []), ('_atom_site.cartn_y', []), ('_atom_site.label_component_6', []), ('_atom_site_aniso.b_11_su', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_site_aniso.b_12_su', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site_aniso.b_22_su', []), ('_diffrn_orient_refln.angle_chi', []), ('_geom_torsion.site_symmetry_3', []), ('_refln.index_k', []), ('_atom_type_scat.cromer_mann_b4', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_refln.index_l', []), ('_diffrn_reflns_transf_matrix.13', []), ('_diffrn_orient_matrix.ub_12', []), ('_atom_type.element_symbol', []), ('_atom_site_aniso.u_22', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_type_scat.cromer_mann_b2', []), ('_diffrn_orient_refln.index_l', []), ('_geom_angle.site_symmetry_2', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_sites_cartn_transform.mat_32', []), ('_geom_hbond.site_symmetry_a', []), ('_diffrn_standard_refln.index_l', []), ('_exptl_crystal_face.index_h', []), ('_diffrn_reflns.limit_k_min', []), ('_cell.length_a_su', []), ('_diffrn_refln.counts_net', []), ('_geom_angle.atom_site_label_3', []), ('_diffrn_orient_matrix.ub_13', []), ('_exptl_crystal_face.index_k', []), ('_diffrn_orient_matrix.ub_32', []), ('_atom_site.cartn_z_su', []), ('_display_colour.hue', []), ('_atom_sites_fract_transform.vec_3', []), ('_cell.angle_beta', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_site_aniso.u_11_su', []), ('_atom_sites_cartn_transform.mat_22', []), ('_diffrn_orient_refln.index_k', []), ('_display_colour.green', []), ('_reflns.limit_h_min', []), ('_geom_torsion.atom_site_label_3', []), ('_atom_site_aniso.u_33', []), ('_geom_bond.atom_site_label_2', []), ('_atom_site_aniso.b_13_su', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site_aniso.u_22_su', []), ('_geom_torsion.site_symmetry_1', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_site_aniso.b_23', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_site_aniso.u_23', []), ('_atom_type.radius_bond', []), ('_atom_type.display_colour', []), ('_atom_type_scat.cromer_mann_a3', []), ('_atom_site_aniso.b_13', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_orient_refln.angle_omega', []), ('_diffrn_refln.index_h', []), ('_cell.length_a', []), ('_diffrn_refln.index_l', []), ('_cell.length_b_su', []), ('_geom_bond.site_symmetry_2', []), ('_model_site.symop', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_site.label_component_2', []), ('_atom_site.label_component_4', []), ('_diffrn_source.target', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_refln.angle_phi', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site.label_component_0', []), ('_atom_type.atomic_mass', []), ('_space_group.name_h-m_ref', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_sites_fract_transform.mat_11', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_orient_matrix.ub_23', []), ('_atom_site.fract_z_su', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_standard_refln.index_k', []), ('_geom_torsion.site_symmetry_4', []), ('_geom_hbond.site_symmetry_h', []), ('_cell.length_c', []), ('_reflns.limit_h_max', []), ('_atom_site.cartn_x_su', []), ('_geom_hbond.atom_site_label_h', []), ('_atom_site.label_component_5', []), ('_atom_sites_cartn_transform.mat_11', []), ('_cell.length_b', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_site.cartn_x', []), ('_geom_bond.atom_site_label_1', []), ('_reflns.limit_l_max', []), ('_diffrn_orient_matrix.ub_11', []), ('_diffrn_refln.counts_total', []), ('_diffrn_reflns_transf_matrix.32', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site.label_component_3', []), ('_diffrn_reflns.limit_h_max', []), ('_atom_type_scat.cromer_mann_a1', []), ('_diffrn_orient_refln.angle_kappa', []), ('_geom_hbond.atom_site_label_a', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_sites_cartn_transform.mat_23', []), ('_diffrn_orient_refln.angle_theta', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_type.electron_count', []), ('_display_colour.blue', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_sites_fract_transform.mat_33', []), ('_reflns.limit_l_min', []), ('_diffrn_reflns_transf_matrix.21', []), ('_diffrn_refln.angle_kappa', []), ('_atom_site.fract_z', []), ('_exptl_crystal_face.index_l', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_cell.angle_beta_su', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_refln.index_h', []), ('_atom_site_aniso.b_22', []), ('_cell.angle_gamma', []), ('_atom_sites_cartn_transform.mat_21', []), ('_diffrn_orient_refln.angle_phi', []), ('_geom_contact.atom_site_label_1', []), ('_diffrn_reflns_transf_matrix.23', []), ('_geom_angle.site_symmetry_3', []), ('_exptl_crystal_appearance.hue', []), ('_atom_site_aniso.u_11', []), ('_atom_type_scat.cromer_mann_a4', []), ('_diffrn_reflns.limit_k_max', []), ('_atom_sites_fract_transform.mat_31', []), ('_reflns.limit_k_max', []), ('_atom_sites_fract_transform.vec_1', []), ('_diffrn_reflns_transf_matrix.22', []), ('_model_site.display_colour', []), ('_atom_site_aniso.u_12_su', []), ('_atom_site_aniso.u_23_su', []), ('_exptl_crystal_face.diffr_kappa', []), ('_cell.angle_alpha', []), ('_atom_site.fract_y_su', []), ('_atom_type_scat.cromer_mann_b1', []), ('_atom_type_scat.dispersion_real_cu', []), ('_cell_measurement_refln.index_h', []), ('_atom_site_aniso.b_11', []), ('_diffrn_reflns_transf_matrix.33', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_refln.index_k', []), ('_cell.length_c_su', []), ('_cell_measurement_refln.index_l', []), ('_atom_site_aniso.u_13', []), ('_diffrn_orient_matrix.ub_33', []), ('_diffrn_reflns_transf_matrix.12', [])]. 284s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 284s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 284s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 284s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 284s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 284s Loopable cats:['pd_calc', 'refln', 'pd_block_diffractogram'] 284s Expansion list:{} 284s Expansion cat/obj values: {} 284s Keys for categories{'pd_calc': [['_pd_calc.point_id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 285s CIF_CORE3.0.06 is a DDLm dictionary 285s Import mode All applied to following frames 285s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 285s TEMPL_ATTR1.4.08 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:[] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{} 285s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 285s COM_VAL1.4.05 is a DDLm dictionary 285s Import mode All applied to following frames 285s [] 285s Loopable cats:[] 285s Expansion list:{} 285s Expansion cat/obj values: {} 285s Keys for categories{} 285s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 285s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 285s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 286s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 286s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 286s CIF_CORE3.0.06 is a DDLm dictionary 286s Import mode contents applied to following frames 286s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 286s Importing following frames in mode contents 287s [('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', '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_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', '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'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', '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'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', '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'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', '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'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}])] 287s TEMPL_ATTR1.4.08 is a DDLm dictionary 287s Import mode contents applied to following frames 287s [] 287s Importing following frames in mode contents 287s [] 287s Loopable cats:[] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{} 287s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 287s COM_VAL1.4.05 is a DDLm dictionary 287s Import mode contents applied to following frames 287s [] 287s Importing following frames in mode contents 287s [] 287s Loopable cats:[] 287s Expansion list:{} 287s Expansion cat/obj values: {} 287s Keys for categories{} 287s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 287s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 287s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 287s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 287s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]}....../usr/lib/python3.13/unittest/case.py:606: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 287s if method() is not None: 287s ResourceWarning: Enable tracemalloc to get the object allocation traceback 289s ......... 289s Writing Test, 289s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 289s The comma is ok if, the quotes 289s are ok 289s Writing Test, 289s All blocks output. 289s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 289s ['Real', 'Real', 'Real'] 289s ['Real', ['Integer', 'Real'], 'Real'] 289s CIF_CORE3.0.06 is a DDLm dictionary 289s Import mode All applied to following frames 289s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 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.MkXm69/build.ePp/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.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 289s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 289s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 289s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 289s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 289s Doing full dictionary initialisation 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_fract_transform.vector 289s Found explicit loop category alias: t for atom_sites_fract_transform 289s Target id: _atom_sites_cartn_transform.matrix 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: _space_group_symop.seitz_matrix 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: _geom_hbond.distance_dh 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: _atom_type_scat.dispersion_imag 289s Found explicit loop category alias: q for atom_type_scat 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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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: _cell.volume 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: _refln.b_calc 289s Target id: geom_angle 289s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 289s dmin = ciffile['_geom.bond_distance_min'] 289s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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: _atom_sites_cartn_transform.mat_31 289s Target id: _atom_sites_fract_transform.matrix 289s Found explicit loop category alias: a for atom_sites_fract_transform 289s Target id: _refln.b_meas 289s Target id: _exptl_crystal.density_diffrn 289s Target id: _reflns_shell.d_res_limits 289s Found explicit loop category alias: s for reflns_shell 289s Target id: _refln.phase_calc 289s Target id: _cell.vector_c 289s Target id: _diffrn_refln.hkl 289s Found explicit loop category alias: a for diffrn_refln 289s Target id: _atom_site.type_symbol 289s Target id: _reflns.limit_max 289s Found explicit loop category alias: t for reflns 289s Target id: _cell.reciprocal_angle_gamma 289s Found explicit loop category alias: c for cell 289s Target id: _refine_diff.density_rms 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: _atom_site_aniso.matrix_u 289s Found explicit loop category alias: a for atom_site_aniso 289s Target id: _refln.intensity_calc 289s Target id: _cell.atomic_mass 289s Target id: _refln.f_squared_meas_su 289s Target id: geom_torsion 289s Syntax error at position 1410, line 1876 token =, value = 289s Surrounding text: .atom_site_label_1 = m1.label 289s .atom_site_label_2 *= m2.label 289s .atom_site_label_3 = m3.label 289s 289s Syntax error in method for geom_torsion; leaving as is 289s ("", 'SyntaxError()') 289s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 289s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 289s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 289s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 289s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 289s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 289s tok = call_errorfunc(self.errorfunc, errtoken, self) 289s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 289s r = errorfunc(token) 289s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 289s raise SyntaxError 289s None 289s Target id: _atom_sites_cartn_transform.mat_32 289s Target id: _space_group_symop.rt 289s Target id: _space_group_symop.t 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: _refln.form_factor_table 289s Found explicit loop category alias: r for refln 289s Target id: _space_group.crystal_system 289s Target id: _atom_type_scat.dispersion 289s Found explicit loop category alias: s for atom_type_scat 289s Target id: _atom_type_scat.hi_ang_fox_coeffs 289s Found explicit loop category alias: t for atom_type_scat 289s Target id: _refine_diff.density_min 289s Target id: _cell.reciprocal_orthogonal_matrix 289s Target id: _atom_site.fract_xyz 289s Found explicit loop category alias: a for atom_site 289s Target id: _cell.orthogonal_matrix 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: _atom_sites_cartn_transform.mat_22 289s Target id: _cell.reciprocal_length_c 289s Target id: _refln.f_squared_calc 289s Target id: _atom_type.radius_contact 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: _reflns.limit_min 289s Found explicit loop category alias: t for reflns 289s Target id: _cell.convert_uiso_to_uij 289s Found explicit loop category alias: c for cell 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: _cell.reciprocal_vector_b 289s Found explicit loop category alias: c for cell 289s Target id: _diffrn_orient_matrix.ubij 289s Found explicit loop category alias: o for diffrn_orient_matrix 289s Target id: geom_contact 289s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 289s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 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: _refln.d_spacing 289s Target id: _atom_site.cartn_xyz 289s Found explicit loop category alias: a for atom_site 289s Target id: _refine_diff.density_max 289s Target id: _refln.a_calc 289s Target id: _cell.reciprocal_vector_a 289s Found explicit loop category alias: c for cell 289s Target id: _cell.convert_uij_to_betaij 289s Found explicit loop category alias: c for cell 289s Target id: _refln.f_meas_su 289s Target id: _cell_measurement_refln.hkl 289s Found explicit loop category alias: c for cell_measurement_refln 289s Target id: _cell.vector_b 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: _refine_ls.r_factor_all 289s Target id: _display_colour.rgb 289s Found explicit loop category alias: c for display_colour 289s Target id: _exptl_crystal.f_000 289s Target id: _atom_sites_cartn_transform.mat_11 289s Target id: _cell.reciprocal_length_a 289s Target id: _space_group_symop.r 289s Target id: _atom_site_aniso.type_symbol 289s Target id: _refln.f_squared_meas 289s Target id: _cell.reciprocal_angle_beta 289s Found explicit loop category alias: c for cell 289s Target id: _model_site.type_symbol 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: _atom_sites_cartn_transform.mat_23 289s Target id: _exptl_crystal_face.hkl 289s Found explicit loop category alias: f for exptl_crystal_face 289s Target id: _atom_sites_cartn_transform.mat_12 289s Target id: _cell.reciprocal_angle_alpha 289s Found explicit loop category alias: c for cell 289s Target id: _atom_type_scat.dispersion_real 289s Found explicit loop category alias: q for atom_type_scat 289s Target id: _diffrn_standard_refln.hkl 289s Found explicit loop category alias: d for diffrn_standard_refln 289s Target id: _model_site.adp_eigen_system 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', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_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 289s 289s Target id: _atom_sites_cartn_transform.vector 289s Target id: _atom_type.number_in_cell 289s Found explicit loop category alias: t for atom_type 289s Target id: _model_site.fract_xyz 289s Found explicit loop category alias: m for model_site 289s Found category used as item tag: subscribing 289s Set sub_subject to atom_site 289s Target id: _cell.reciprocal_vector_c 289s Found explicit loop category alias: c for cell 289s Target id: _atom_site.tensor_beta 289s Found explicit loop category alias: a for atom_site 289s Target id: _atom_type_scat.cromer_mann_coeffs 289s Found explicit loop category alias: t for atom_type_scat 289s Target id: _atom_site_aniso.matrix_b 289s Found explicit loop category alias: a for atom_site_aniso 289s Target id: _refine_ls.f_calc_precision 289s Target id: _refln.a_meas 289s Target id: _refln.hkl 289s Found explicit loop category alias: r for refln 289s Target id: _atom_sites_cartn_transform.mat_21 289s Target id: _atom_type.key 289s Target id: _atom_site.site_symmetry_multiplicity 289s Found explicit loop category alias: a for atom_site 289s Target id: _diffrn_reflns.limit_min 289s Found explicit loop category alias: t for diffrn_reflns 289s Target id: _cell.reciprocal_metric_tensor 289s Found explicit loop category alias: c for cell 289s Target id: _exptl_crystal.colour 289s Target id: _cell.vector_a 289s Target id: _diffrn_reflns_transf_matrix.tij 289s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 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: _space_group.multiplicity 289s Target id: _refln.f_calc 289s Target id: _refln.f_meas 289s Target id: _cell.reciprocal_length_b 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', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 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 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 289s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 289s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 289s def Symop (n,t,ciffile): 289s d = drel_runtime.drel_add(t,5) 289s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 289s 289s 289s return Symop 289s 289s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 289s def Closest (v,w,ciffile): 289s d = numpy.subtract(v,w) 289s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 289s 289s Closest = list( [drel_runtime.drel_add(v,t),t]) 289s 289s 289s return Closest 289s 289s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 289s def SymLat (s,ciffile): 289s if s[0]==' ': 289s v = StarList([5,5,5]) 289s 289s else: 289s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 289s 289s SymLat = numpy.subtract(v,5) 289s 289s 289s return SymLat 289s 289s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 289s def SymKey (s,ciffile): 289s if s=='.': 289s n = 1 289s 289s else: 289s n = int( s[0]) 289s 289s SymKey = n 289s 289s 289s return SymKey 289s 289s Set sub_subject to space_group_symop 289s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 289s def SymEquiv (c,x,ciffile): 289s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 289s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 289s 289s 289s return SymEquiv 289s 289s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 289s def AtomType (s,ciffile): 289s m = len( s) 289s n = 1 289s 289s if m>1 and s[1] not in '0123456789': 289s n = 2 289s 289s 289s if m>2 and s[2] in '+-': 289s n = 3 289s 289s 289s if m>3 and s[3] in '+-': 289s n = 4 289s 289s 289s AtomType = s[0:n] 289s 289s 289s return AtomType 289s 289s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 289s def SeitzFromJones (j,ciffile): 289s joneschrs = "123456xyz/,+- " 289s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 289s 289s axis = 0 289s 289s sign = 1 289s 289s inum = 0 289s 289s for i in range(0,numpy.subtract(len( j),1)+1,1): 289s c = j[i] 289s if c not in joneschrs: 289s print( 'illegal char in symmetry xyz') 289s 289s 289s if c==' ': 289s continue 289s 289s 289s if c==',': 289s axis = drel_runtime.aug_add(axis,1) 289s inum = 0 289s 289s sign = 1 289s 289s 289s elif c=='+': 289s sign = drel_runtime.drel_dot(+1,1) 289s 289s elif c=='-': 289s sign = drel_runtime.drel_dot(-1,1) 289s 289s elif c=='x': 289s s[axis,0] = sign 289s 289s elif c=='y': 289s s[axis,1] = sign 289s 289s elif c=='z': 289s s[axis,2] = sign 289s 289s else: 289s if inum==0: 289s m = int( c) 289s 289s if inum==1 and c!='/': 289s print( 'illegal num in symmetry xyz') 289s 289s 289s if inum==2: 289s n = int( c) 289s if n==5: 289s print( 'illegal translation in symmetry xyz') 289s 289s 289s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 289s 289s sign = 1 289s 289s 289s 289s inum = drel_runtime.aug_add(inum,1) 289s 289s 289s 289s 289s 289s SeitzFromJones = s 289s 289s 289s return SeitzFromJones 289s 289s _cell.volume: is_value False provide_value False value '635.3' 289s CalcOldAlias target is '635.3' 289s All recursive calls will set allow_defaults to False 289s Recursion watch: call stack: ['_cell_volume'] 289s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 289s Executing function for _cell.volume: 289s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 289s Aliases for _cell.vector_a: [] 289s Executing function for _cell.vector_a: 289s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 289s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 289s Executing function for _cell.orthogonal_matrix: 289s _cell.length_a: is_value False provide_value True value '11.520(12)' 289s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 289s Multiply 11.52 and 0.9998942911478927 289s Recursion watch: call stack: :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. 289s /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. 289s return numpy.matrix(input_arg),True 289s /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. 289s return matrix(data, dtype=dtype, copy=False) 290s .['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 290s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 290s Executing function for _cell.reciprocal_angle_gamma: 290s _cell.angle_alpha: is_value False provide_value True value '90.00000' 290s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 290s Multiply 6.123233995736766e-17 and -0.014539825647274367 290s _cell.angle_gamma: is_value False provide_value True value '90.00000' 290s _cell.angle_alpha: is_value False provide_value True value '90.00000' 290s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 290s Multiply 1.0 and 0.9998942911478927 290s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 290s Multiply 11.518782234023725 and 1.0 290s _cell.length_a: is_value False provide_value True value '11.520(12)' 290s Multiply -1 and 11.52 290s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 290s Multiply -11.52 and 0.9998942911478927 290s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 290s Multiply -11.518782234023725 and -1.6081226496766364e-16 290s _cell.length_b: is_value False provide_value True value '11.210(11)' 290s _cell.angle_alpha: is_value False provide_value True value '90.00000' 290s Multiply 11.21 and 1.0 290s _cell.length_a: is_value False provide_value True value '11.520(12)' 290s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 290s Multiply 11.52 and -0.014539825647274367 290s _cell.length_b: is_value False provide_value True value '11.210(11)' 290s _cell.angle_alpha: is_value False provide_value True value '90.00000' 290s Multiply 11.21 and 6.123233995736766e-17 290s _cell.length_c: is_value False provide_value True value '4.920(5)' 290s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 290s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 290s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 290s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 290s Aliases for _cell.vector_b: [] 290s Executing function for _cell.vector_b: 290s _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]] 290s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 290s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 290s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 290s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 290s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 290s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 290s Executing function for _cell.vector_c: 290s _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]] 290s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 290s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 290s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 290s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 290s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 290s Set _cell_volume to derived value 635.2977003095574 290s CIF_CORE3.0.06 is a DDLm dictionary 290s Import mode All applied to following frames 291s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 291s TEMPL_ATTR1.4.08 is a DDLm dictionary 291s Import mode All applied to following frames 291s [] 291s Loopable cats:[] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{} 291s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 291s COM_VAL1.4.05 is a DDLm dictionary 291s Import mode All applied to following frames 291s [] 291s Loopable cats:[] 291s Expansion list:{} 291s Expansion cat/obj values: {} 291s Keys for categories{} 291s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 291s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 291s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 291s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 291s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 291s Doing full dictionary initialisation 291s Target id: _geom_angle.value 291s Found explicit loop category alias: a for geom_angle 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _atom_sites_fract_transform.vector 291s Found explicit loop category alias: t for atom_sites_fract_transform 291s Target id: _atom_sites_cartn_transform.matrix 291s Target id: _geom_hbond.distance_da 291s Found explicit loop category alias: g for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _space_group_symop.seitz_matrix 291s Target id: _geom_bond.distance 291s Found explicit loop category alias: b for geom_bond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _geom_hbond.distance_dh 291s Found explicit loop category alias: g for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _atom_type_scat.dispersion_imag 291s Found explicit loop category alias: q for atom_type_scat 291s Target id: geom_bond 291s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 291s dmin = ciffile['_geom.bond_distance_min'] 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for i in __loop_range1: 291s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for j in __loop_range2: 291s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 291s continue 291s 291s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 291s 291s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 291s continue 291s 291s 291s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 291s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 291s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 291s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 291s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 291s 291s 291s 291s 291s 291s 291s Target id: _cell.volume 291s Found explicit loop category alias: c for cell 291s Target id: _refln.sin_theta_over_lambda 291s Found explicit loop category alias: r for refln 291s Target id: _refln.b_calc 291s Target id: geom_angle 291s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 291s dmin = ciffile['_geom.bond_distance_min'] 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for i in __loop_range1: 291s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for j in __loop_range2: 291s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 291s continue 291s 291s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 291s 291s d1 = numpy.linalg.norm( v1) 291s 291s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 291s continue 291s 291s 291s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 291s 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range3 = range(len(ciffile[__pycitems[0]])) 291s __loop_range3 = [a for a in __loop_range3 if a > j] 291s for k in __loop_range3: 291s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 291s continue 291s 291s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 291s 291s d2 = numpy.linalg.norm( v2) 291s 291s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 291s continue 291s 291s 291s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 291s 291s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 291s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 291s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 291s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 291s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 291s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 291s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 291s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 291s 291s 291s 291s 291s 291s 291s 291s 291s Target id: _atom_sites_cartn_transform.mat_31 291s Target id: _atom_sites_fract_transform.matrix 291s Found explicit loop category alias: a for atom_sites_fract_transform 291s Target id: _refln.b_meas 291s Target id: _exptl_crystal.density_diffrn 291s Target id: _reflns_shell.d_res_limits 291s Found explicit loop category alias: s for reflns_shell 291s Target id: _refln.phase_calc 291s Target id: _cell.vector_c 291s Target id: _diffrn_refln.hkl 291s Found explicit loop category alias: a for diffrn_refln 291s Target id: _atom_site.type_symbol 291s Target id: _reflns.limit_max 291s Found explicit loop category alias: t for reflns 291s Target id: _cell.reciprocal_angle_gamma 291s Found explicit loop category alias: c for cell 291s Target id: _refine_diff.density_rms 291s Target id: _model_site.radius_bond 291s Found explicit loop category alias: m for model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Target id: _atom_site_aniso.matrix_u 291s Found explicit loop category alias: a for atom_site_aniso 291s Target id: _refln.intensity_calc 291s Target id: _cell.atomic_mass 291s Target id: _refln.f_squared_meas_su 291s Target id: geom_torsion 291s Syntax error at position 1410, line 7930 token =, value = 291s Surrounding text: .atom_site_label_1 = m1.label 291s .atom_site_label_2 *= m2.label 291s .atom_site_label_3 = m3.label 291s 291s Syntax error in method for geom_torsion; leaving as is 291s ("", 'SyntaxError()') 291s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 291s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 291s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 291s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 291s tok = call_errorfunc(self.errorfunc, errtoken, self) 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 291s r = errorfunc(token) 291s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 291s raise SyntaxError 291s None 291s Target id: _atom_sites_cartn_transform.mat_32 291s Target id: _space_group_symop.rt 291s Target id: _space_group_symop.t 291s Target id: _model_site.adp_matrix_beta 291s Found explicit loop category alias: m for model_site 291s Set sub_subject to atom_site 291s Set sub_subject to space_group_symop 291s Target id: _refln.form_factor_table 291s Found explicit loop category alias: r for refln 291s Target id: _space_group.crystal_system 291s Target id: _atom_type_scat.dispersion 291s Found explicit loop category alias: s for atom_type_scat 291s Target id: _atom_type_scat.hi_ang_fox_coeffs 291s Found explicit loop category alias: t for atom_type_scat 291s Target id: _refine_diff.density_min 291s Target id: _cell.reciprocal_orthogonal_matrix 291s Target id: _atom_site.fract_xyz 291s Found explicit loop category alias: a for atom_site 291s Target id: _cell.orthogonal_matrix 291s Found explicit loop category alias: c for cell 291s Target id: _diffrn_orient_refln.hkl 291s Found explicit loop category alias: a for diffrn_orient_refln 291s Target id: _atom_sites_cartn_transform.mat_22 291s Target id: _cell.reciprocal_length_c 291s Target id: _refln.f_squared_calc 291s Target id: _atom_type.radius_contact 291s Target id: _geom_contact.distance 291s Found explicit loop category alias: c for geom_contact 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _reflns.limit_min 291s Found explicit loop category alias: t for reflns 291s Target id: _cell.convert_uiso_to_uij 291s Found explicit loop category alias: c for cell 291s Target id: _geom_hbond.angle_dha 291s Found explicit loop category alias: a for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _cell.reciprocal_vector_b 291s Found explicit loop category alias: c for cell 291s Target id: _diffrn_orient_matrix.ubij 291s Found explicit loop category alias: o for diffrn_orient_matrix 291s Target id: geom_contact 291s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 291s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 291s 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for __pi2 in __loop_range2: 291s if ciffile["_model_site.symop"][__pi2]!='1_555': 291s continue 291s 291s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 291s 291s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 291s 291s label = ciffile["_model_site.label"][__pi2] 291s 291s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_space_group_symop.id'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range3 = range(len(ciffile[__pycitems[0]])) 291s for ns in __loop_range3: 291s 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]) 291s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s tran = list( StarList([i,j,k])) 291s bxyz = drel_runtime.drel_add(axyz,tran) 291s 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 291s 291s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 291s 291s if dradc: 291s continue 291s 291s 291s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 291s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 291s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 291s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 291s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s Target id: _atom_sites_cartn_transform.mat_13 291s Target id: _refln.d_spacing 291s Target id: _atom_site.cartn_xyz 291s Found explicit loop category alias: a for atom_site 291s Target id: _refine_diff.density_max 291s Target id: _refln.a_calc 291s Target id: _cell.reciprocal_vector_a 291s Found explicit loop category alias: c for cell 291s Target id: _cell.convert_uij_to_betaij 291s Found explicit loop category alias: c for cell 291s Target id: _refln.f_meas_su 291s Target id: _cell_measurement_refln.hkl 291s Found explicit loop category alias: c for cell_measurement_refln 291s Target id: _cell.vector_b 291s Target id: _model_site.radius_contact 291s Found explicit loop category alias: m for model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Target id: _refine_ls.r_factor_all 291s Target id: _display_colour.rgb 291s Found explicit loop category alias: c for display_colour 291s Target id: _exptl_crystal.f_000 291s Target id: _atom_sites_cartn_transform.mat_11 291s Target id: _cell.reciprocal_length_a 291s Target id: _space_group_symop.r 291s Target id: _atom_site_aniso.type_symbol 291s Target id: _refln.f_squared_meas 291s Target id: _cell.reciprocal_angle_beta 291s Found explicit loop category alias: c for cell 291s Target id: _model_site.type_symbol 291s Target id: _geom_hbond.distance_ha 291s Found explicit loop category alias: g for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _atom_sites_cartn_transform.mat_23 291s Target id: _exptl_crystal_face.hkl 291s Found explicit loop category alias: f for exptl_crystal_face 291s Target id: _atom_sites_cartn_transform.mat_12 291s Target id: _cell.reciprocal_angle_alpha 291s Found explicit loop category alias: c for cell 291s Target id: _atom_type_scat.dispersion_real 291s Found explicit loop category alias: q for atom_type_scat 291s Target id: _diffrn_standard_refln.hkl 291s Found explicit loop category alias: d for diffrn_standard_refln 291s Target id: _model_site.adp_eigen_system 291s Target id: atom_type 291s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 291s typelist = list() 291s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_atom_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 291s if type not in typelist: 291s typelist = drel_runtime.aug_append(typelist,type) 291s 291s 291s 291s for type in copy(typelist): 291s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 291s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 291s 291s 291s 291s Target id: _atom_sites_cartn_transform.vector 291s Target id: _atom_type.number_in_cell 291s Found explicit loop category alias: t for atom_type 291s Target id: _model_site.fract_xyz 291s Found explicit loop category alias: m for model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _cell.reciprocal_vector_c 291s Found explicit loop category alias: c for cell 291s Target id: _atom_site.tensor_beta 291s Found explicit loop category alias: a for atom_site 291s Target id: _atom_type_scat.cromer_mann_coeffs 291s Found explicit loop category alias: t for atom_type_scat 291s Target id: _atom_site_aniso.matrix_b 291s Found explicit loop category alias: a for atom_site_aniso 291s Target id: _refine_ls.f_calc_precision 291s Target id: _refln.a_meas 291s Target id: _refln.hkl 291s Found explicit loop category alias: r for refln 291s Target id: _atom_sites_cartn_transform.mat_21 291s Target id: _atom_type.key 291s Target id: _atom_site.site_symmetry_multiplicity 291s Found explicit loop category alias: a for atom_site 291s Target id: _diffrn_reflns.limit_min 291s Found explicit loop category alias: t for diffrn_reflns 291s Target id: _cell.reciprocal_metric_tensor 291s Found explicit loop category alias: c for cell 291s Target id: _exptl_crystal.colour 291s Target id: _cell.vector_a 291s Target id: _diffrn_reflns_transf_matrix.tij 291s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 291s Target id: _refln.f_complex 291s Found explicit loop category alias: r for refln 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type_scat 291s Target id: _space_group.multiplicity 291s Target id: _refln.f_calc 291s Target id: _refln.f_meas 291s Target id: _cell.reciprocal_length_b 291s Target id: model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 291s atomlist = list() 291s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_atom_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 291s 291s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 291s 291s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 291s 291s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 291s 291s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 291s 291s 291s molelist = list() 291s dmin = ciffile['_geom.bond_distance_min'] 291s m = 0 291s n = 0 291s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 291s if m1!=0: 291s continue 291s 291s m = drel_runtime.aug_add(m,1) 291s 291s n = drel_runtime.aug_add(n,1) 291s 291s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 291s 291s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 291s 291s while True: 291s connect = "no" 291s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 291s if m2!=m: 291s continue 291s 291s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 291s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_space_group_symop.id'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for ns in __loop_range2: 291s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 291s bxyz,tran = Closest( axyz,a2,ciffile) 291s 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 291s 291s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 291s 291s if d>dmin and d 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 }"] 291s 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 }'] 291s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 291s def Symop (n,t,ciffile): 291s d = drel_runtime.drel_add(t,5) 291s 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])) 291s 291s 291s return Symop 291s 291s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 291s def Closest (v,w,ciffile): 291s d = numpy.subtract(v,w) 291s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 291s 291s Closest = list( [drel_runtime.drel_add(v,t),t]) 291s 291s 291s return Closest 291s 291s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 291s def SymLat (s,ciffile): 291s if s[0]==' ': 291s v = StarList([5,5,5]) 291s 291s else: 291s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 291s 291s SymLat = numpy.subtract(v,5) 291s 291s 291s return SymLat 291s 291s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 291s def SymKey (s,ciffile): 291s if s=='.': 291s n = 1 291s 291s else: 291s n = int( s[0]) 291s 291s SymKey = n 291s 291s 291s return SymKey 291s 291s Set sub_subject to space_group_symop 291s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 291s def SymEquiv (c,x,ciffile): 291s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 291s 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)) 291s 291s 291s return SymEquiv 291s 291s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 291s def AtomType (s,ciffile): 291s m = len( s) 291s n = 1 291s 291s if m>1 and s[1] not in '0123456789': 291s n = 2 291s 291s 291s if m>2 and s[2] in '+-': 291s n = 3 291s 291s 291s if m>3 and s[3] in '+-': 291s n = 4 291s 291s 291s AtomType = s[0:n] 291s 291s 291s return AtomType 291s 291s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 291s def SeitzFromJones (j,ciffile): 291s joneschrs = "123456xyz/,+- " 291s 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') 291s 291s axis = 0 291s 291s sign = 1 291s 291s inum = 0 291s 291s for i in range(0,numpy.subtract(len( j),1)+1,1): 291s c = j[i] 291s if c not in joneschrs: 291s print( 'illegal char in symmetry xyz') 291s 291s 291s if c==' ': 291s continue 291s 291s 291s if c==',': 291s axis = drel_runtime.aug_add(axis,1) 291s inum = 0 291s 291s sign = 1 291s 291s 291s elif c=='+': 291s sign = drel_runtime.drel_dot(+1,1) 291s 291s elif c=='-': 291s sign = drel_runtime.drel_dot(-1,1) 291s 291s elif c=='x': 291s s[axis,0] = sign 291s 291s elif c=='y': 291s s[axis,1] = sign 291s 291s elif c=='z': 291s s[axis,2] = sign 291s 291s else: 291s if inum==0: 291s m = int( c) 291s 291s if inum==1 and c!='/': 291s print( 'illegal num in symmetry xyz') 291s 291s 291s if inum==2: 291s n = int( c) 291s if n==5: 291s print( 'illegal translation in symmetry xyz') 291s 291s 291s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 291s 291s sign = 1 291s 291s 291s 291s inum = drel_runtime.aug_add(inum,1) 291s 291s 291s 291s 291s 291s SeitzFromJones = s 291s 291s 291s return SeitzFromJones 291s 291s All recursive calls will set allow_defaults to False 291s Recursion watch: call stack: ['model_site'] 291s Aliases for model_site: [] 291s **Tried pullbacks, obtained for MODEL {} 291s Executing function for model_site: 291s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 291s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 291s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 291s Executing function for _atom_site.fract_xyz: 291s _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)'] 291s _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)'] 291s _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)'] 291s Function passed variables 0.5505 0.6374 0.1605 291s Function passed variables 0.4009 0.5162 0.229 291s Function passed variables 0.2501 0.5707 0.6014 291s Function passed variables 0.417 0.693 0.4954 291s Function passed variables 0.3145 0.6704 0.6425 291s Function passed variables 0.2789 0.7488 0.8378 291s Function passed variables 0.3417 0.8529 0.8859 291s Function passed variables 0.4445 0.8778 0.7425 291s Function passed variables 0.4797 0.7975 0.5487 291s Function passed variables 0.4549 0.6092 0.2873 291s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 291s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s 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']} 291s 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]] 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 291s Aliases for _atom_sites_cartn_transform.matrix: [] 291s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 291s Executing function for _atom_sites_cartn_transform.matrix: 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 291s Aliases for _atom_sites_cartn_transform.mat_11: [] 291s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 291s Executing function for _atom_sites_cartn_transform.mat_11: 291s _cell.length_a: is_value False provide_value True value '11.520(12)' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 11.52 and 0.9998942911478927 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 291s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 291s Executing function for _cell.reciprocal_angle_gamma: 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 6.123233995736766e-17 and -0.014539825647274367 291s _cell.angle_gamma: is_value False provide_value True value '90.00000' 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 1.0 and 0.9998942911478927 291s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 291s Multiply 11.518782234023725 and 1.0 291s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 291s Aliases for _atom_sites_cartn_transform.mat_12: [] 291s Executing function for _atom_sites_cartn_transform.mat_12: 291s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 291s Aliases for _atom_sites_cartn_transform.mat_13: [] 291s Executing function for _atom_sites_cartn_transform.mat_13: 291s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 291s Aliases for _atom_sites_cartn_transform.mat_21: [] 291s Executing function for _atom_sites_cartn_transform.mat_21: 291s _cell.length_a: is_value False provide_value True value '11.520(12)' 291s Multiply -1 and 11.52 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply -11.52 and 0.9998942911478927 291s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 291s Multiply -11.518782234023725 and -1.6081226496766364e-16 291s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 291s Aliases for _atom_sites_cartn_transform.mat_22: [] 291s Executing function for _atom_sites_cartn_transform.mat_22: 291s _cell.length_b: is_value False provide_value True value '11.210(11)' 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s Multiply 11.21 and 1.0 291s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 291s Aliases for _atom_sites_cartn_transform.mat_23: [] 291s Executing function for _atom_sites_cartn_transform.mat_23: 291s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 291s Aliases for _atom_sites_cartn_transform.mat_31: [] 291s Executing function for _atom_sites_cartn_transform.mat_31: 291s _cell.length_a: is_value False provide_value True value '11.520(12)' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 11.52 and -0.014539825647274367 291s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 291s Aliases for _atom_sites_cartn_transform.mat_32: [] 291s Executing function for _atom_sites_cartn_transform.mat_32: 291s _cell.length_b: is_value False provide_value True value '11.210(11)' 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s Multiply 11.21 and 6.123233995736766e-17 291s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 291s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 291s Aliases for _atom_sites_cartn_transform.mat_33: [] 291s Executing function for _atom_sites_cartn_transform.mat_33: 291s _cell.length_c: is_value False provide_value True value '4.920(5)' 291s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 291s 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]] 291s 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] 291s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 291s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 291s Executing function for _atom_site.type_symbol: 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s Function passed variables 'o1' 291s Function passed variables 'o2' 291s Function passed variables 'o3' 291s Function passed variables 'c1' 291s Function passed variables 'c2' 291s Function passed variables 'c3' 291s Function passed variables 'c4' 291s Function passed variables 'c5' 291s Function passed variables 'c6' 291s Function passed variables 'c7' 291s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 291s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s 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']} 291s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s Keyed packet: ['o', 0, 15.999, 12.0] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 291s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 291s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 291s Derivation of _atom_type.radius_bond failed, None returned 291s Warning: no way of deriving item model_site, allow_defaults is False 291s All recursive calls will set allow_defaults to True 291s Recursion watch: call stack: ['model_site'] 291s Aliases for model_site: [] 291s **Tried pullbacks, obtained for MODEL {} 291s Executing function for model_site: 291s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 291s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s Keyed packet: ['o', 0, 15.999, 12.0] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 291s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 291s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 291s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s 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']} 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 291s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 291s Executing function for _atom_type.radius_contact: 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s Function passed variables 0.74 291s Function passed variables 0.77 291s Function passed variables 0.37 291s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 291s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s 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']} 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([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. 291s 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 291s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 291s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 291s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 291s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 291s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 291s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 291s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 291s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 291s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 291s _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'] 291s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 291s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 291s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 291s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 291s **Tried pullbacks, obtained for geom {} 291s Set _geom.bond_distance_min to derived value 0.2 291s 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]] 291s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 291s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 291s Set _geom.bond_distance_incr to derived value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.operation_xyz'] 291s _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'] 291s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 291s Aliases for _space_group_symop.r: [] 291s Executing function for _space_group_symop.r: 291s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 291s Aliases for _space_group_symop.seitz_matrix: [] 291s Executing function for _space_group_symop.seitz_matrix: 291s _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'] 291s Function passed variables '+x,+y,+z' 291s Multiply 1 and 1 291s Multiply 1 and 1 291s Multiply 1 and 1 291s Function passed variables '1/2-x,1/2+y,-z' 291s Multiply 1 and 1 291s Multiply -1 and 1 291s Multiply 1 and 1 291s Multiply 1 and 1 291s Multiply -1 and 1 291s Function passed variables '-x,-y,-z' 291s Multiply -1 and 1 291s Multiply -1 and 1 291s Multiply -1 and 1 291s Function passed variables '1/2+x,1/2-y,+z' 291s Multiply 1 and 1 291s Multiply 1 and 1 291s Multiply 1 and 1 291s Multiply -1 and 1 291s Multiply 1 and 1 291s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 291s _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'] 291s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 291s 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']} 291s 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]]] 291s 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]] 291s 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]] 291s 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]] 291s 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]] 291s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 291s _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]]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s 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']} 291s 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]]] 291s 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]) 291s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 291s Aliases for _space_group_symop.t: [] 291s Executing function for _space_group_symop.t: 291s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 291s Function passed variables array([[1., 0., 0., 0.], 291s [0., 1., 0., 0.], 291s [0., 0., 1., 0.], 291s [0., 0., 0., 1.]]) 291s Function passed variables array([[-1. , 0. , 0. , 0.5], 291s [ 0. , 1. , 0. , 0.5], 291s [ 0. , 0. , -1. , 0. ], 291s [ 0. , 0. , 0. , 1. ]]) 291s Function passed variables array([[-1., 0., 0., 0.], 291s [ 0., -1., 0., 0.], 291s [ 0., 0., -1., 0.], 291s [ 0., 0., 0., 1.]]) 291s Function passed variables array([[ 1. , 0. , 0. , 0.5], 291s [ 0. , -1. , 0. , 0.5], 291s [ 0. , 0. , 1. , 0. ], 291s [ 0. , 0. , 0. , 1. ]]) 291s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 291s _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]]] 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s 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']} 291s 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]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 291s 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]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s 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]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s 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]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[ 1., 0., 0.], 291s [ 0., -1., 0.], 291s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 291s _geom.bond_distance_incr: is_value True provide_value True value 0.2 291s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 291s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 291s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[1., 0., 0.], 291s [0., 1., 0.], 291s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 291s Multiply array([[-1., 0., 0.], 291s [ 0., 1., 0.], 291s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 291s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 291s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s 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]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s 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]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s 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]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s 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]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s 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]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s 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]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s 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]] 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 292s _geom.bond_distance_incr: is_value True provide_value True value 0.2 292s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 292s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 292s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[1., 0., 0.], 292s [0., 1., 0.], 292s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., 1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[-1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 292s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 292s Multiply array([[ 1., 0., 0.], 292s [ 0., -1., 0.], 292s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 292s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 292s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 292s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 292s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 292s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 292s Adding _model_site.label, found pre-existing names: [] 292s _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'] 292s _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'] 292s _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'] 292s 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']} 292s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 292s _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'] 292s _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'] 292s 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']} 292s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 292s _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'] 292s _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]] 292s 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']} 292s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 292s _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'] 292s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 293s 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']} 293s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 293s _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'] 293s _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] 293s 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']} 293s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.radius_bond', '_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 293s _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] 293s 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 293s _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] 293s 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']} 293s Adding _model_site.index, found pre-existing names: ['_model_site.radius_bond', '_model_site.symop', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 293s _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] 293s 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 293s _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] 293s 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']} 293s Adding _model_site.mole_index, found pre-existing names: ['_model_site.radius_bond', '_model_site.index', '_model_site.symop', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 293s _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] 293s 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 293s _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] 293s 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']} 293s Fixing item order for [] 293s 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]} 293s **Updated block: 293s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 293s _chemical_formula.weight: is_value False provide_value False value '132.07' 293s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 293s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 293s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 293s _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'] 293s _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]]] 293s _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]]] 293s _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]] 293s _cell.length_a: is_value False provide_value False value '11.520(12)' 293s _cell.length_b: is_value False provide_value False value '11.210(11)' 293s _cell.length_c: is_value False provide_value False value '4.920(5)' 293s _cell.angle_alpha: is_value False provide_value False value '90.00000' 293s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 293s _cell.angle_gamma: is_value False provide_value False value '90.00000' 293s _cell.volume: is_value False provide_value False value '635.3' 293s _cell.formula_units_z: is_value False provide_value False value '4' 293s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 293s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 293s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 293s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 293s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 293s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 293s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 293s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 293s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 293s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 293s Turning [0.74, 0.77, 0.37] into string 293s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 293s Turning [1.99, 2.02, 1.62] into string 293s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 293s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 293s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 293s _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'] 293s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 293s _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)'] 293s _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)'] 293s _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)'] 293s _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)'] 293s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 293s _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'] 293s _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]] 293s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 293s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 293s _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)'] 293s _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)'] 293s _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)'] 293s _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)'] 293s _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)'] 293s _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)'] 293s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 293s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 293s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 293s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 293s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 293s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 293s Turning 90.00000000000001 into string 293s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 293s Turning 11.518782234023725 into string 293s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 293s Turning 0.0 into string 293s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 293s Turning 0.0 into string 293s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 293s Turning 1.8523614607226397e-15 into string 293s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 293s Turning 11.21 into string 293s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 293s Turning 0.0 into string 293s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 293s Turning -0.1674987914566007 into string 293s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 293s Turning 6.864145309220915e-16 into string 293s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 293s Turning 4.92 into string 293s _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]] 293s _geom.bond_distance_min: is_value True provide_value False value 0.2 293s Turning 0.2 into string 293s _geom.bond_distance_incr: is_value True provide_value False value 0.2 293s Turning 0.2 into string 293s _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'] 293s _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'] 293s _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]] 293s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009000000002, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009000000002, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 293s _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] 293s 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 293s _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] 293s 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 293s _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] 293s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 293s _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] 293s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 293s 293s _chemical_formula.sum 'C7 H6 O3' 293s _chemical_formula.weight 132.07 293s _space_group.crystal_system monoclinic 293s _space_group.name_H-M_full P_1_21/a_1 293s _space_group.name_Hall -p_2yab 293s loop_ 293s _space_group_symop.operation_xyz 293s _space_group_symop.seitz_matrix 293s _space_group_symop.r 293s _space_group_symop.t 293s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 293s [0.0 1.0 0.0 0.0] 293s [0.0 0.0 1.0 0.0] 293s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 293s [0.0 1.0 0.0] 293s [0.0 0.0 1.0]] [0.0 0.0 0.0] 293s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 293s [0.0 1.0 0.0 0.5] 293s [0.0 0.0 -1.0 0.0] 293s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 293s [0.0 1.0 0.0] 293s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 293s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 293s [0.0 -1.0 0.0 0.0] 293s [0.0 0.0 -1.0 0.0] 293s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 293s [0.0 -1.0 0.0] 293s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 293s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 293s [0.0 -1.0 0.0 0.5] 293s [0.0 0.0 1.0 0.0] 293s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 293s [0.0 -1.0 0.0] 293s [0.0 0.0 1.0]] [0.5 0.5 0.0] 293s _cell.length_a 11.520(12) 293s _cell.length_b 11.210(11) 293s _cell.length_c 4.920(5) 293s _cell.angle_alpha 90.00000 293s _cell.angle_beta 90.8331(5) 293s _cell.angle_gamma 90.00000 293s _cell.volume 635.3 293s _cell.formula_units_Z 4 293s _exptl_crystal.density_diffrn 1.444 293s _exptl_crystal.density_meas 1.234 293s _diffrn_radiation.type 'Cu K\a' 293s loop_ 293s _diffrn_radiation_wavelength.id 293s _diffrn_radiation_wavelength.value 293s lambda1 1.5418 293s loop_ 293s _atom_type.symbol 293s _atom_type.oxidation_number 293s _atom_type.atomic_mass 293s _atom_type.number_in_cell 293s _atom_type.radius_bond 293s _atom_type.radius_contact 293s O 0 15.999 12 0.74 1.99 293s C 0 12.011 28 0.77 2.02 293s H 0 1.008 24 0.37 1.62 293s loop_ 293s _atom_type_scat.symbol 293s _atom_type_scat.dispersion_real 293s _atom_type_scat.dispersion_imag 293s _atom_type_scat.source 293s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 293s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 293s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 293s loop_ 293s _atom_site.label 293s _atom_site.fract_x 293s _atom_site.fract_y 293s _atom_site.fract_z 293s _atom_site.U_iso_or_equiv 293s _atom_site.adp_type 293s _atom_site.occupancy 293s _atom_site.fract_xyz 293s _atom_site.type_symbol 293s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 293s [0.5505 0.6374 0.1605] o 293s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 293s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 293s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 293s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 293s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 293s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 293s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 293s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 293s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 293s loop_ 293s _atom_site_aniso.label 293s _atom_site_aniso.U_11 293s _atom_site_aniso.U_22 293s _atom_site_aniso.U_33 293s _atom_site_aniso.U_12 293s _atom_site_aniso.U_13 293s _atom_site_aniso.U_23 293s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 293s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 293s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 293s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 293s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 293s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 293s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 293s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 293s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 293s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 293s loop_ 293s _refln.index_h 293s _refln.index_k 293s _refln.index_l 293s _refln.F_meas 293s _refln.F_calc 293s 0 0 3 26.557 23.993 293s 0 1 1 33.109 32.058 293s 1 1 1 9.008 6.604 293s _cell.reciprocal_angle_gamma 90.00000000000001 293s _atom_sites_cartn_transform.mat_11 11.518782234023725 293s _atom_sites_cartn_transform.mat_12 0.0 293s _atom_sites_cartn_transform.mat_13 0.0 293s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 293s _atom_sites_cartn_transform.mat_22 11.21 293s _atom_sites_cartn_transform.mat_23 0.0 293s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 293s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 293s _atom_sites_cartn_transform.mat_33 4.92 293s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 293s [1.8523614607226397e-15 11.21 0.0] 293s [-0.1674987914566007 6.864145309220915e-16 293s 4.92]] 293s _geom.bond_distance_min 0.2 293s _geom.bond_distance_incr 0.2 293s loop_ 293s _model_site.label 293s _model_site.symop 293s _model_site.fract_xyz 293s _model_site.Cartn_xyz 293s _model_site.radius_bond 293s _model_site.radius_contact 293s _model_site.index 293s _model_site.mole_index 293s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 293s 7.145254000000001 293s 0.6974519153031418] 0.74 1.99 293s 1 1 293s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 293s 1.3373207997663927] 0.77 2.02 2 1 293s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 293s 1.0595297345050492] 0.74 1.99 3 1 293s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 293s 2.367521003962598] 0.77 2.02 4 1 293s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 293s 3.1084216300868994] 0.77 2.02 5 1 293s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 293s 2.619254829738269] 0.77 2.02 6 1 293s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 293s 2.916996552256705] 0.74 1.99 7 1 293s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 293s 4.075260587062754] 0.77 2.02 8 1 293s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 293s 3.578646787197542] 0.77 2.02 9 1 293s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 293s 4.30139366295928] 0.77 2.02 10 1 293s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 293s 1.0595297345050492] 0.74 1.99 11 2 293s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 293s 2.916996552256705] 0.74 1.99 12 3 293s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 293s 2.367521003962598] 0.77 2.02 13 4 293s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 293s 3.1084216300868994] 0.77 2.02 14 5 293s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 293s 4.075260587062754] 0.77 2.02 15 6 293s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009000000002 293s 4.30139366295928] 0.77 2.02 16 7 293s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 293s 3.578646787197542] 0.77 2.02 17 8 293s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 293s 2.619254829738269] 0.77 2.02 18 9 293s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 294s 1.3373207997663927] 0.77 2.02 19 10 . 294s CIF_CORE3.0.06 is a DDLm dictionary 294s Import mode All applied to following frames 294s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 294s TEMPL_ATTR1.4.08 is a DDLm dictionary 294s Import mode All applied to following frames 294s [] 294s Loopable cats:[] 294s Expansion list:{} 294s Expansion cat/obj values: {} 294s Keys for categories{} 294s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 294s COM_VAL1.4.05 is a DDLm dictionary 294s Import mode All applied to following frames 294s [] 294s Loopable cats:[] 294s Expansion list:{} 294s Expansion cat/obj values: {} 294s Keys for categories{} 294s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 294s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 294s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 295s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 295s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 295s Doing full dictionary initialisation 295s Target id: _geom_angle.value 295s Found explicit loop category alias: a for geom_angle 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _atom_sites_fract_transform.vector 295s Found explicit loop category alias: t for atom_sites_fract_transform 295s Target id: _atom_sites_cartn_transform.matrix 295s Target id: _geom_hbond.distance_da 295s Found explicit loop category alias: g for geom_hbond 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _space_group_symop.seitz_matrix 295s Target id: _geom_bond.distance 295s Found explicit loop category alias: b for geom_bond 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _geom_hbond.distance_dh 295s Found explicit loop category alias: g for geom_hbond 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _atom_type_scat.dispersion_imag 295s Found explicit loop category alias: q for atom_type_scat 295s Target id: geom_bond 295s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 295s dmin = ciffile['_geom.bond_distance_min'] 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for i in __loop_range1: 295s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for j in __loop_range2: 295s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 295s continue 295s 295s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 295s 295s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 295s continue 295s 295s 295s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 295s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 295s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 295s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 295s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 295s 295s 295s 295s 295s 295s 295s Target id: _cell.volume 295s Found explicit loop category alias: c for cell 295s Target id: _refln.sin_theta_over_lambda 295s Found explicit loop category alias: r for refln 295s Target id: _refln.b_calc 295s Target id: geom_angle 295s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 295s dmin = ciffile['_geom.bond_distance_min'] 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for i in __loop_range1: 295s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for j in __loop_range2: 295s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 295s continue 295s 295s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 295s 295s d1 = numpy.linalg.norm( v1) 295s 295s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 295s continue 295s 295s 295s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 295s 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range3 = range(len(ciffile[__pycitems[0]])) 295s __loop_range3 = [a for a in __loop_range3 if a > j] 295s for k in __loop_range3: 295s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 295s continue 295s 295s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 295s 295s d2 = numpy.linalg.norm( v2) 295s 295s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 295s continue 295s 295s 295s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 295s 295s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 295s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 295s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 295s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 295s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 295s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 295s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 295s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 295s 295s 295s 295s 295s 295s 295s 295s 295s Target id: _atom_sites_cartn_transform.mat_31 295s Target id: _atom_sites_fract_transform.matrix 295s Found explicit loop category alias: a for atom_sites_fract_transform 295s Target id: _refln.b_meas 295s Target id: _exptl_crystal.density_diffrn 295s Target id: _reflns_shell.d_res_limits 295s Found explicit loop category alias: s for reflns_shell 295s Target id: _refln.phase_calc 295s Target id: _cell.vector_c 295s Target id: _diffrn_refln.hkl 295s Found explicit loop category alias: a for diffrn_refln 295s Target id: _atom_site.type_symbol 295s Target id: _reflns.limit_max 295s Found explicit loop category alias: t for reflns 295s Target id: _cell.reciprocal_angle_gamma 295s Found explicit loop category alias: c for cell 295s Target id: _refine_diff.density_rms 295s Target id: _model_site.radius_bond 295s Found explicit loop category alias: m for model_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type 295s Target id: _atom_site_aniso.matrix_u 295s Found explicit loop category alias: a for atom_site_aniso 295s Target id: _refln.intensity_calc 295s Target id: _cell.atomic_mass 295s Target id: _refln.f_squared_meas_su 295s Target id: geom_torsion 295s Syntax error at position 1410, line 13984 token =, value = 295s Surrounding text: .atom_site_label_1 = m1.label 295s .atom_site_label_2 *= m2.label 295s .atom_site_label_3 = m3.label 295s 295s Syntax error in method for geom_torsion; leaving as is 295s ("", 'SyntaxError()') 295s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 295s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 295s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 295s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 295s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 295s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 295s tok = call_errorfunc(self.errorfunc, errtoken, self) 295s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 295s r = errorfunc(token) 295s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 295s raise SyntaxError 295s None 295s Target id: _atom_sites_cartn_transform.mat_32 295s Target id: _space_group_symop.rt 295s Target id: _space_group_symop.t 295s Target id: _model_site.adp_matrix_beta 295s Found explicit loop category alias: m for model_site 295s Set sub_subject to atom_site 295s Set sub_subject to space_group_symop 295s Target id: _refln.form_factor_table 295s Found explicit loop category alias: r for refln 295s Target id: _space_group.crystal_system 295s Target id: _atom_type_scat.dispersion 295s Found explicit loop category alias: s for atom_type_scat 295s Target id: _atom_type_scat.hi_ang_fox_coeffs 295s Found explicit loop category alias: t for atom_type_scat 295s Target id: _refine_diff.density_min 295s Target id: _cell.reciprocal_orthogonal_matrix 295s Target id: _atom_site.fract_xyz 295s Found explicit loop category alias: a for atom_site 295s Target id: _cell.orthogonal_matrix 295s Found explicit loop category alias: c for cell 295s Target id: _diffrn_orient_refln.hkl 295s Found explicit loop category alias: a for diffrn_orient_refln 295s Target id: _atom_sites_cartn_transform.mat_22 295s Target id: _cell.reciprocal_length_c 295s Target id: _refln.f_squared_calc 295s Target id: _atom_type.radius_contact 295s Target id: _geom_contact.distance 295s Found explicit loop category alias: c for geom_contact 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _reflns.limit_min 295s Found explicit loop category alias: t for reflns 295s Target id: _cell.convert_uiso_to_uij 295s Found explicit loop category alias: c for cell 295s Target id: _geom_hbond.angle_dha 295s Found explicit loop category alias: a for geom_hbond 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _cell.reciprocal_vector_b 295s Found explicit loop category alias: c for cell 295s Target id: _diffrn_orient_matrix.ubij 295s Found explicit loop category alias: o for diffrn_orient_matrix 295s Target id: geom_contact 295s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 295s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 295s 295s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_model_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for __pi2 in __loop_range2: 295s if ciffile["_model_site.symop"][__pi2]!='1_555': 295s continue 295s 295s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 295s 295s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 295s 295s label = ciffile["_model_site.label"][__pi2] 295s 295s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_space_group_symop.id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range3 = range(len(ciffile[__pycitems[0]])) 295s for ns in __loop_range3: 295s 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]) 295s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 295s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 295s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 295s tran = list( StarList([i,j,k])) 295s bxyz = drel_runtime.drel_add(axyz,tran) 295s 295s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 295s 295s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 295s 295s if dradc: 295s continue 295s 295s 295s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 295s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 295s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 295s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 295s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 295s 295s 295s 295s 295s 295s 295s 295s 295s 295s 295s 295s 295s Target id: _atom_sites_cartn_transform.mat_13 295s Target id: _refln.d_spacing 295s Target id: _atom_site.cartn_xyz 295s Found explicit loop category alias: a for atom_site 295s Target id: _refine_diff.density_max 295s Target id: _refln.a_calc 295s Target id: _cell.reciprocal_vector_a 295s Found explicit loop category alias: c for cell 295s Target id: _cell.convert_uij_to_betaij 295s Found explicit loop category alias: c for cell 295s Target id: _refln.f_meas_su 295s Target id: _cell_measurement_refln.hkl 295s Found explicit loop category alias: c for cell_measurement_refln 295s Target id: _cell.vector_b 295s Target id: _model_site.radius_contact 295s Found explicit loop category alias: m for model_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type 295s Target id: _refine_ls.r_factor_all 295s Target id: _display_colour.rgb 295s Found explicit loop category alias: c for display_colour 295s Target id: _exptl_crystal.f_000 295s Target id: _atom_sites_cartn_transform.mat_11 295s Target id: _cell.reciprocal_length_a 295s Target id: _space_group_symop.r 295s Target id: _atom_site_aniso.type_symbol 295s Target id: _refln.f_squared_meas 295s Target id: _cell.reciprocal_angle_beta 295s Found explicit loop category alias: c for cell 295s Target id: _model_site.type_symbol 295s Target id: _geom_hbond.distance_ha 295s Found explicit loop category alias: g for geom_hbond 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _atom_sites_cartn_transform.mat_23 295s Target id: _exptl_crystal_face.hkl 295s Found explicit loop category alias: f for exptl_crystal_face 295s Target id: _atom_sites_cartn_transform.mat_12 295s Target id: _cell.reciprocal_angle_alpha 295s Found explicit loop category alias: c for cell 295s Target id: _atom_type_scat.dispersion_real 295s Found explicit loop category alias: q for atom_type_scat 295s Target id: _diffrn_standard_refln.hkl 295s Found explicit loop category alias: d for diffrn_standard_refln 295s Target id: _model_site.adp_eigen_system 295s Target id: atom_type 295s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 295s typelist = list() 295s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_atom_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 295s if type not in typelist: 295s typelist = drel_runtime.aug_append(typelist,type) 295s 295s 295s 295s for type in copy(typelist): 295s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 295s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 295s 295s 295s 295s Target id: _atom_sites_cartn_transform.vector 295s Target id: _atom_type.number_in_cell 295s Found explicit loop category alias: t for atom_type 295s Target id: _model_site.fract_xyz 295s Found explicit loop category alias: m for model_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _cell.reciprocal_vector_c 295s Found explicit loop category alias: c for cell 295s Target id: _atom_site.tensor_beta 295s Found explicit loop category alias: a for atom_site 295s Target id: _atom_type_scat.cromer_mann_coeffs 295s Found explicit loop category alias: t for atom_type_scat 295s Target id: _atom_site_aniso.matrix_b 295s Found explicit loop category alias: a for atom_site_aniso 295s Target id: _refine_ls.f_calc_precision 295s Target id: _refln.a_meas 295s Target id: _refln.hkl 295s Found explicit loop category alias: r for refln 295s Target id: _atom_sites_cartn_transform.mat_21 295s Target id: _atom_type.key 295s Target id: _atom_site.site_symmetry_multiplicity 295s Found explicit loop category alias: a for atom_site 295s Target id: _diffrn_reflns.limit_min 295s Found explicit loop category alias: t for diffrn_reflns 295s Target id: _cell.reciprocal_metric_tensor 295s Found explicit loop category alias: c for cell 295s Target id: _exptl_crystal.colour 295s Target id: _cell.vector_a 295s Target id: _diffrn_reflns_transf_matrix.tij 295s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 295s Target id: _refln.f_complex 295s Found explicit loop category alias: r for refln 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type_scat 295s Target id: _space_group.multiplicity 295s Target id: _refln.f_calc 295s Target id: _refln.f_meas 295s Target id: _cell.reciprocal_length_b 295s Target id: model_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type 295s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 295s atomlist = list() 295s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_atom_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 295s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 295s 295s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 295s 295s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 295s 295s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 295s 295s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 295s 295s 295s molelist = list() 295s dmin = ciffile['_geom.bond_distance_min'] 295s m = 0 295s n = 0 295s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 295s if m1!=0: 295s continue 295s 295s m = drel_runtime.aug_add(m,1) 295s 295s n = drel_runtime.aug_add(n,1) 295s 295s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 295s 295s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 295s 295s while True: 295s connect = "no" 295s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 295s if m2!=m: 295s continue 295s 295s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 295s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 295s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_space_group_symop.id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for ns in __loop_range2: 295s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 295s bxyz,tran = Closest( axyz,a2,ciffile) 295s 295s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 295s 295s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 295s 295s if d>dmin and d 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 }"] 295s 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 }'] 295s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 295s def Symop (n,t,ciffile): 295s d = drel_runtime.drel_add(t,5) 295s 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])) 295s 295s 295s return Symop 295s 295s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 295s def Closest (v,w,ciffile): 295s d = numpy.subtract(v,w) 295s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 295s 295s Closest = list( [drel_runtime.drel_add(v,t),t]) 295s 295s 295s return Closest 295s 295s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 295s def SymLat (s,ciffile): 295s if s[0]==' ': 295s v = StarList([5,5,5]) 295s 295s else: 295s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 295s 295s SymLat = numpy.subtract(v,5) 295s 295s 295s return SymLat 295s 295s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 295s def SymKey (s,ciffile): 295s if s=='.': 295s n = 1 295s 295s else: 295s n = int( s[0]) 295s 295s SymKey = n 295s 295s 295s return SymKey 295s 295s Set sub_subject to space_group_symop 295s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 295s def SymEquiv (c,x,ciffile): 295s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 295s 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)) 295s 295s 295s return SymEquiv 295s 295s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 295s def AtomType (s,ciffile): 295s m = len( s) 295s n = 1 295s 295s if m>1 and s[1] not in '0123456789': 295s n = 2 295s 295s 295s if m>2 and s[2] in '+-': 295s n = 3 295s 295s 295s if m>3 and s[3] in '+-': 295s n = 4 295s 295s 295s AtomType = s[0:n] 295s 295s 295s return AtomType 295s 295s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 295s def SeitzFromJones (j,ciffile): 295s joneschrs = "123456xyz/,+- " 295s 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') 295s 295s axis = 0 295s 295s sign = 1 295s 295s inum = 0 295s 295s for i in range(0,numpy.subtract(len( j),1)+1,1): 295s c = j[i] 295s if c not in joneschrs: 295s print( 'illegal char in symmetry xyz') 295s 295s 295s if c==' ': 295s continue 295s 295s 295s if c==',': 295s axis = drel_runtime.aug_add(axis,1) 295s inum = 0 295s 295s sign = 1 295s 295s 295s elif c=='+': 295s sign = drel_runtime.drel_dot(+1,1) 295s 295s elif c=='-': 295s sign = drel_runtime.drel_dot(-1,1) 295s 295s elif c=='x': 295s s[axis,0] = sign 295s 295s elif c=='y': 295s s[axis,1] = sign 295s 295s elif c=='z': 295s s[axis,2] = sign 295s 295s else: 295s if inum==0: 295s m = int( c) 295s 295s if inum==1 and c!='/': 295s print( 'illegal num in symmetry xyz') 295s 295s 295s if inum==2: 295s n = int( c) 295s if n==5: 295s print( 'illegal translation in symmetry xyz') 295s 295s 295s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 295s 295s sign = 1 295s 295s 295s 295s inum = drel_runtime.aug_add(inum,1) 295s 295s 295s 295s 295s 295s SeitzFromJones = s 295s 295s 295s return SeitzFromJones 295s 295s _cell.volume: is_value False provide_value False value '635.3' 295s All recursive calls will set allow_defaults to False 295s Recursion watch: call stack: ['_cell.volume'] 295s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 295s Executing function for _cell.volume: 295s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 295s Aliases for _cell.vector_a: [] 295s Executing function for _cell.vector_a: 295s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 295s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 295s Executing function for _cell.orthogonal_matrix: 295s _cell.length_a: is_value False provide_value True value '11.520(12)' 295s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 295s Multiply 11.52 and 0.9998942911478927 296s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma']. 296s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 296s Executing function for _cell.reciprocal_angle_gamma: 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 6.123233995736766e-17 and -0.014539825647274367 296s _cell.angle_gamma: is_value False provide_value True value '90.00000' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 1.0 and 0.9998942911478927 296s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 296s Multiply 11.518782234023725 and 1.0 296s _cell.length_a: is_value False provide_value True value '11.520(12)' 296s Multiply -1 and 11.52 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply -11.52 and 0.9998942911478927 296s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 296s Multiply -11.518782234023725 and -1.6081226496766364e-16 296s _cell.length_b: is_value False provide_value True value '11.210(11)' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s Multiply 11.21 and 1.0 296s _cell.length_a: is_value False provide_value True value '11.520(12)' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 11.52 and -0.014539825647274367 296s _cell.length_b: is_value False provide_value True value '11.210(11)' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s Multiply 11.21 and 6.123233995736766e-17 296s _cell.length_c: is_value False provide_value True value '4.920(5)' 296s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 296s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 296s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 296s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 296s Aliases for _cell.vector_b: [] 296s Executing function for _cell.vector_b: 296s _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]] 296s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 296s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 296s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 296s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 296s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 296s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 296s Executing function for _cell.vector_c: 296s _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]] 296s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 296s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 296s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 296s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 296s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 296s Set _cell.volume to derived value 635.2977003095574 296s Result: 635.2977003095574 Target: '635.3' 296s CIF_CORE3.0.06 is a DDLm dictionary 296s Import mode All applied to following frames 297s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 297s TEMPL_ATTR1.4.08 is a DDLm dictionary 297s Import mode All applied to following frames 297s [] 297s Loopable cats:[] 297s Expansion list:{} 297s Expansion cat/obj values: {} 297s Keys for categories{} 297s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 297s COM_VAL1.4.05 is a DDLm dictionary 297s Import mode All applied to following frames 297s [] 297s Loopable cats:[] 297s Expansion list:{} 297s Expansion cat/obj values: {} 297s Keys for categories{} 297s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 297s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 297s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 297s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 297s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 297s Doing full dictionary initialisation 297s Target id: _geom_angle.value 297s Found explicit loop category alias: a for geom_angle 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _atom_sites_fract_transform.vector 297s Found explicit loop category alias: t for atom_sites_fract_transform 297s Target id: _atom_sites_cartn_transform.matrix 297s Target id: _geom_hbond.distance_da 297s Found explicit loop category alias: g for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _space_group_symop.seitz_matrix 297s Target id: _geom_bond.distance 297s Found explicit loop category alias: b for geom_bond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _geom_hbond.distance_dh 297s Found explicit loop category alias: g for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _atom_type_scat.dispersion_imag 297s Found explicit loop category alias: q for atom_type_scat 297s Target id: geom_bond 297s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 297s dmin = ciffile['_geom.bond_distance_min'] 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for i in __loop_range1: 297s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for j in __loop_range2: 297s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 297s continue 297s 297s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 297s 297s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 297s continue 297s 297s 297s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 297s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 297s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 297s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 297s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 297s 297s 297s 297s 297s 297s 297s Target id: _cell.volume 297s Found explicit loop category alias: c for cell 297s Target id: _refln.sin_theta_over_lambda 297s Found explicit loop category alias: r for refln 297s Target id: _refln.b_calc 297s Target id: geom_angle 297s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 297s dmin = ciffile['_geom.bond_distance_min'] 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for i in __loop_range1: 297s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for j in __loop_range2: 297s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 297s continue 297s 297s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 297s 297s d1 = numpy.linalg.norm( v1) 297s 297s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 297s continue 297s 297s 297s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 297s 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range3 = range(len(ciffile[__pycitems[0]])) 297s __loop_range3 = [a for a in __loop_range3 if a > j] 297s for k in __loop_range3: 297s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 297s continue 297s 297s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 297s 297s d2 = numpy.linalg.norm( v2) 297s 297s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 297s continue 297s 297s 297s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 297s 297s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 297s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 297s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 297s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 297s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 297s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 297s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 297s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 297s 297s 297s 297s 297s 297s 297s 297s 297s Target id: _atom_sites_cartn_transform.mat_31 297s Target id: _atom_sites_fract_transform.matrix 297s Found explicit loop category alias: a for atom_sites_fract_transform 297s Target id: _refln.b_meas 297s Target id: _exptl_crystal.density_diffrn 297s Target id: _reflns_shell.d_res_limits 297s Found explicit loop category alias: s for reflns_shell 297s Target id: _refln.phase_calc 297s Target id: _cell.vector_c 297s Target id: _diffrn_refln.hkl 297s Found explicit loop category alias: a for diffrn_refln 297s Target id: _atom_site.type_symbol 297s Target id: _reflns.limit_max 297s Found explicit loop category alias: t for reflns 297s Target id: _cell.reciprocal_angle_gamma 297s Found explicit loop category alias: c for cell 297s Target id: _refine_diff.density_rms 297s Target id: _model_site.radius_bond 297s Found explicit loop category alias: m for model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s Target id: _atom_site_aniso.matrix_u 297s Found explicit loop category alias: a for atom_site_aniso 297s Target id: _refln.intensity_calc 297s Target id: _cell.atomic_mass 297s Target id: _refln.f_squared_meas_su 297s Target id: geom_torsion 297s Syntax error at position 1410, line 20038 token =, value = 297s Surrounding text: .atom_site_label_1 = m1.label 297s .atom_site_label_2 *= m2.label 297s .atom_site_label_3 = m3.label 297s 297s Syntax error in method for geom_torsion; leaving as is 297s ("", 'SyntaxError()') 297s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 297s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 297s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 297s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 297s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 297s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 297s tok = call_errorfunc(self.errorfunc, errtoken, self) 297s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 297s r = errorfunc(token) 297s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 297s raise SyntaxError 297s None 297s Target id: _atom_sites_cartn_transform.mat_32 297s Target id: _space_group_symop.rt 297s Target id: _space_group_symop.t 297s Target id: _model_site.adp_matrix_beta 297s Found explicit loop category alias: m for model_site 297s Set sub_subject to atom_site 297s Set sub_subject to space_group_symop 297s Target id: _refln.form_factor_table 297s Found explicit loop category alias: r for refln 297s Target id: _space_group.crystal_system 297s Target id: _atom_type_scat.dispersion 297s Found explicit loop category alias: s for atom_type_scat 297s Target id: _atom_type_scat.hi_ang_fox_coeffs 297s Found explicit loop category alias: t for atom_type_scat 297s Target id: _refine_diff.density_min 297s Target id: _cell.reciprocal_orthogonal_matrix 297s Target id: _atom_site.fract_xyz 297s Found explicit loop category alias: a for atom_site 297s Target id: _cell.orthogonal_matrix 297s Found explicit loop category alias: c for cell 297s Target id: _diffrn_orient_refln.hkl 297s Found explicit loop category alias: a for diffrn_orient_refln 297s Target id: _atom_sites_cartn_transform.mat_22 297s Target id: _cell.reciprocal_length_c 297s Target id: _refln.f_squared_calc 297s Target id: _atom_type.radius_contact 297s Target id: _geom_contact.distance 297s Found explicit loop category alias: c for geom_contact 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _reflns.limit_min 297s Found explicit loop category alias: t for reflns 297s Target id: _cell.convert_uiso_to_uij 297s Found explicit loop category alias: c for cell 297s Target id: _geom_hbond.angle_dha 297s Found explicit loop category alias: a for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _cell.reciprocal_vector_b 297s Found explicit loop category alias: c for cell 297s Target id: _diffrn_orient_matrix.ubij 297s Found explicit loop category alias: o for diffrn_orient_matrix 297s Target id: geom_contact 297s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for __pi1 in __loop_range1: 297s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 297s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 297s 297s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_model_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for __pi2 in __loop_range2: 297s if ciffile["_model_site.symop"][__pi2]!='1_555': 297s continue 297s 297s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 297s 297s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 297s 297s label = ciffile["_model_site.label"][__pi2] 297s 297s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_space_group_symop.id'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range3 = range(len(ciffile[__pycitems[0]])) 297s for ns in __loop_range3: 297s 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]) 297s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 297s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 297s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 297s tran = list( StarList([i,j,k])) 297s bxyz = drel_runtime.drel_add(axyz,tran) 297s 297s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 297s 297s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 297s 297s if dradc: 297s continue 297s 297s 297s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 297s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 297s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 297s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 297s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s 297s Target id: _atom_sites_cartn_transform.mat_13 297s Target id: _refln.d_spacing 297s Target id: _atom_site.cartn_xyz 297s Found explicit loop category alias: a for atom_site 297s Target id: _refine_diff.density_max 297s Target id: _refln.a_calc 297s Target id: _cell.reciprocal_vector_a 297s Found explicit loop category alias: c for cell 297s Target id: _cell.convert_uij_to_betaij 297s Found explicit loop category alias: c for cell 297s Target id: _refln.f_meas_su 297s Target id: _cell_measurement_refln.hkl 297s Found explicit loop category alias: c for cell_measurement_refln 297s Target id: _cell.vector_b 297s Target id: _model_site.radius_contact 297s Found explicit loop category alias: m for model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s Target id: _refine_ls.r_factor_all 297s Target id: _display_colour.rgb 297s Found explicit loop category alias: c for display_colour 297s Target id: _exptl_crystal.f_000 297s Target id: _atom_sites_cartn_transform.mat_11 297s Target id: _cell.reciprocal_length_a 297s Target id: _space_group_symop.r 297s Target id: _atom_site_aniso.type_symbol 297s Target id: _refln.f_squared_meas 297s Target id: _cell.reciprocal_angle_beta 297s Found explicit loop category alias: c for cell 297s Target id: _model_site.type_symbol 297s Target id: _geom_hbond.distance_ha 297s Found explicit loop category alias: g for geom_hbond 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _atom_sites_cartn_transform.mat_23 297s Target id: _exptl_crystal_face.hkl 297s Found explicit loop category alias: f for exptl_crystal_face 297s Target id: _atom_sites_cartn_transform.mat_12 297s Target id: _cell.reciprocal_angle_alpha 297s Found explicit loop category alias: c for cell 297s Target id: _atom_type_scat.dispersion_real 297s Found explicit loop category alias: q for atom_type_scat 297s Target id: _diffrn_standard_refln.hkl 297s Found explicit loop category alias: d for diffrn_standard_refln 297s Target id: _model_site.adp_eigen_system 297s Target id: atom_type 297s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 297s typelist = list() 297s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_atom_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for __pi1 in __loop_range1: 297s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 297s if type not in typelist: 297s typelist = drel_runtime.aug_append(typelist,type) 297s 297s 297s 297s for type in copy(typelist): 297s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 297s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 297s 297s 297s 297s Target id: _atom_sites_cartn_transform.vector 297s Target id: _atom_type.number_in_cell 297s Found explicit loop category alias: t for atom_type 297s Target id: _model_site.fract_xyz 297s Found explicit loop category alias: m for model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_site 297s Target id: _cell.reciprocal_vector_c 297s Found explicit loop category alias: c for cell 297s Target id: _atom_site.tensor_beta 297s Found explicit loop category alias: a for atom_site 297s Target id: _atom_type_scat.cromer_mann_coeffs 297s Found explicit loop category alias: t for atom_type_scat 297s Target id: _atom_site_aniso.matrix_b 297s Found explicit loop category alias: a for atom_site_aniso 297s Target id: _refine_ls.f_calc_precision 297s Target id: _refln.a_meas 297s Target id: _refln.hkl 297s Found explicit loop category alias: r for refln 297s Target id: _atom_sites_cartn_transform.mat_21 297s Target id: _atom_type.key 297s Target id: _atom_site.site_symmetry_multiplicity 297s Found explicit loop category alias: a for atom_site 297s Target id: _diffrn_reflns.limit_min 297s Found explicit loop category alias: t for diffrn_reflns 297s Target id: _cell.reciprocal_metric_tensor 297s Found explicit loop category alias: c for cell 297s Target id: _exptl_crystal.colour 297s Target id: _cell.vector_a 297s Target id: _diffrn_reflns_transf_matrix.tij 297s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 297s Target id: _refln.f_complex 297s Found explicit loop category alias: r for refln 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type_scat 297s Target id: _space_group.multiplicity 297s Target id: _refln.f_calc 297s Target id: _refln.f_meas 297s Target id: _cell.reciprocal_length_b 297s Target id: model_site 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s Found category used as item tag: subscribing 297s Set sub_subject to atom_type 297s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 297s atomlist = list() 297s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_atom_site.label'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range1 = range(len(ciffile[__pycitems[0]])) 297s for __pi1 in __loop_range1: 297s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 297s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 297s 297s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 297s 297s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 297s 297s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 297s 297s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 297s 297s 297s molelist = list() 297s dmin = ciffile['_geom.bond_distance_min'] 297s m = 0 297s n = 0 297s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 297s if m1!=0: 297s continue 297s 297s m = drel_runtime.aug_add(m,1) 297s 297s n = drel_runtime.aug_add(n,1) 297s 297s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 297s 297s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 297s 297s while True: 297s connect = "no" 297s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 297s if m2!=m: 297s continue 297s 297s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 297s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 297s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 297s print('names in cat = %s' % repr(__pyallitems)) 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('names in cat -> %s' % repr(__pycitems)) 297s if len(__pycitems)==0: 297s __pydummy = ciffile['_space_group_symop.id'] 297s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 297s print('After category creation, names in cat ->' + repr(__pycitems)) 297s 297s __loop_range2 = range(len(ciffile[__pycitems[0]])) 297s for ns in __loop_range2: 297s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 297s bxyz,tran = Closest( axyz,a2,ciffile) 297s 297s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 297s 297s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 297s 297s if d>dmin and d 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 }"] 297s 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 }'] 297s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 297s def Symop (n,t,ciffile): 297s d = drel_runtime.drel_add(t,5) 297s 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])) 297s 297s 297s return Symop 297s 297s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 297s def Closest (v,w,ciffile): 297s d = numpy.subtract(v,w) 297s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 297s 297s Closest = list( [drel_runtime.drel_add(v,t),t]) 297s 297s 297s return Closest 297s 297s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 297s def SymLat (s,ciffile): 297s if s[0]==' ': 297s v = StarList([5,5,5]) 297s 297s else: 297s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 297s 297s SymLat = numpy.subtract(v,5) 297s 297s 297s return SymLat 297s 297s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 297s def SymKey (s,ciffile): 297s if s=='.': 297s n = 1 297s 297s else: 297s n = int( s[0]) 297s 297s SymKey = n 297s 297s 297s return SymKey 297s 297s Set sub_subject to space_group_symop 297s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 297s def SymEquiv (c,x,ciffile): 297s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 297s 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)) 297s 297s 297s return SymEquiv 297s 297s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 297s def AtomType (s,ciffile): 297s m = len( s) 297s n = 1 297s 297s if m>1 and s[1] not in '0123456789': 297s n = 2 297s 297s 297s if m>2 and s[2] in '+-': 297s n = 3 297s 297s 297s if m>3 and s[3] in '+-': 297s n = 4 297s 297s 297s AtomType = s[0:n] 297s 297s 297s return AtomType 297s 297s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 297s def SeitzFromJones (j,ciffile): 297s joneschrs = "123456xyz/,+- " 297s 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') 297s 297s axis = 0 297s 297s sign = 1 297s 297s inum = 0 297s 297s for i in range(0,numpy.subtract(len( j),1)+1,1): 297s c = j[i] 297s if c not in joneschrs: 297s print( 'illegal char in symmetry xyz') 297s 297s 297s if c==' ': 297s continue 297s 297s 297s if c==',': 297s axis = drel_runtime.aug_add(axis,1) 297s inum = 0 297s 297s sign = 1 297s 297s 297s elif c=='+': 297s sign = drel_runtime.drel_dot(+1,1) 297s 297s elif c=='-': 297s sign = drel_runtime.drel_dot(-1,1) 297s 297s elif c=='x': 297s s[axis,0] = sign 297s 297s elif c=='y': 297s s[axis,1] = sign 297s 297s elif c=='z': 297s s[axis,2] = sign 297s 297s else: 297s if inum==0: 297s m = int( c) 297s 297s if inum==1 and c!='/': 297s print( 'illegal num in symmetry xyz') 297s 297s 297s if inum==2: 297s n = int( c) 297s if n==5: 297s print( 'illegal translation in symmetry xyz') 297s 297s 297s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 297s 297s sign = 1 297s 297s 297s 297s inum = drel_runtime.aug_add(inum,1) 297s 297s 297s 297s 297s 297s SeitzFromJones = s 297s 297s 297s return SeitzFromJones 297s 297s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 297s All recursive calls will set allow_defaults to False 297s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 297s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 297s Executing function for _exptl_crystal.density_diffrn: 297s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 297s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 297s Executing function for _cell.atomic_mass: 299s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 299s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s Multiply 12.0 and 15.999 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s Multiply 28.0 and 12.011 299s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 299s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 299s Multiply 24.0 and 1.008 299s Set _cell.atomic_mass to derived value 552.488 299s Multiply 1.6605 and 552.488 299s _cell.volume: is_value False provide_value True value '635.3' 299s Set _exptl_crystal.density_diffrn to derived value np.float64(1.4440521391468601) 299s Result: np.float64(1.4440521391468601) Target: '1.444' 299s CIF_CORE3.0.06 is a DDLm dictionary 299s Import mode All applied to following frames 299s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 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.MkXm69/build.ePp/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.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 299s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 299s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 299s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 299s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 299s Doing full dictionary initialisation 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_fract_transform.vector 299s Found explicit loop category alias: t for atom_sites_fract_transform 299s Target id: _atom_sites_cartn_transform.matrix 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: _space_group_symop.seitz_matrix 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: _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_type_scat.dispersion_imag 299s Found explicit loop category alias: q for atom_type_scat 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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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: _cell.volume 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: _refln.b_calc 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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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: _atom_sites_cartn_transform.mat_31 299s Target id: _atom_sites_fract_transform.matrix 299s Found explicit loop category alias: a for atom_sites_fract_transform 299s Target id: _refln.b_meas 299s Target id: _exptl_crystal.density_diffrn 299s Target id: _reflns_shell.d_res_limits 299s Found explicit loop category alias: s for reflns_shell 299s Target id: _refln.phase_calc 299s Target id: _cell.vector_c 299s Target id: _diffrn_refln.hkl 299s Found explicit loop category alias: a for diffrn_refln 299s Target id: _atom_site.type_symbol 299s Target id: _reflns.limit_max 299s Found explicit loop category alias: t for reflns 299s Target id: _cell.reciprocal_angle_gamma 299s Found explicit loop category alias: c for cell 299s Target id: _refine_diff.density_rms 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: _atom_site_aniso.matrix_u 299s Found explicit loop category alias: a for atom_site_aniso 299s Target id: _refln.intensity_calc 299s Target id: _cell.atomic_mass 299s Target id: _refln.f_squared_meas_su 299s Target id: geom_torsion 299s Syntax error at position 1410, line 26092 token =, value = 299s Surrounding text: .atom_site_label_1 = m1.label 299s .atom_site_label_2 *= m2.label 299s .atom_site_label_3 = m3.label 299s 299s Syntax error in method for geom_torsion; leaving as is 299s ("", '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: _atom_sites_cartn_transform.mat_32 299s Target id: _space_group_symop.rt 299s Target id: _space_group_symop.t 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: _refln.form_factor_table 299s Found explicit loop category alias: r for refln 299s Target id: _space_group.crystal_system 299s Target id: _atom_type_scat.dispersion 299s Found explicit loop category alias: s for atom_type_scat 299s Target id: _atom_type_scat.hi_ang_fox_coeffs 299s Found explicit loop category alias: t for atom_type_scat 299s Target id: _refine_diff.density_min 299s Target id: _cell.reciprocal_orthogonal_matrix 299s Target id: _atom_site.fract_xyz 299s Found explicit loop category alias: a for atom_site 299s Target id: _cell.orthogonal_matrix 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: _atom_sites_cartn_transform.mat_22 299s Target id: _cell.reciprocal_length_c 299s Target id: _refln.f_squared_calc 299s Target id: _atom_type.radius_contact 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: _reflns.limit_min 299s Found explicit loop category alias: t for reflns 299s Target id: _cell.convert_uiso_to_uij 299s Found explicit loop category alias: c for cell 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: _cell.reciprocal_vector_b 299s Found explicit loop category alias: c for cell 299s Target id: _diffrn_orient_matrix.ubij 299s Found explicit loop category alias: o for diffrn_orient_matrix 299s Target id: geom_contact 299s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 299s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 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: _refln.d_spacing 299s Target id: _atom_site.cartn_xyz 299s Found explicit loop category alias: a for atom_site 299s Target id: _refine_diff.density_max 299s Target id: _refln.a_calc 299s Target id: _cell.reciprocal_vector_a 299s Found explicit loop category alias: c for cell 299s Target id: _cell.convert_uij_to_betaij 299s Found explicit loop category alias: c for cell 299s Target id: _refln.f_meas_su 299s Target id: _cell_measurement_refln.hkl 299s Found explicit loop category alias: c for cell_measurement_refln 299s Target id: _cell.vector_b 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: _refine_ls.r_factor_all 299s Target id: _display_colour.rgb 299s Found explicit loop category alias: c for display_colour 299s Target id: _exptl_crystal.f_000 299s Target id: _atom_sites_cartn_transform.mat_11 299s Target id: _cell.reciprocal_length_a 299s Target id: _space_group_symop.r 299s Target id: _atom_site_aniso.type_symbol 299s Target id: _refln.f_squared_meas 299s Target id: _cell.reciprocal_angle_beta 299s Found explicit loop category alias: c for cell 299s Target id: _model_site.type_symbol 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: _atom_sites_cartn_transform.mat_23 299s Target id: _exptl_crystal_face.hkl 299s Found explicit loop category alias: f for exptl_crystal_face 299s Target id: _atom_sites_cartn_transform.mat_12 299s Target id: _cell.reciprocal_angle_alpha 299s Found explicit loop category alias: c for cell 299s Target id: _atom_type_scat.dispersion_real 299s Found explicit loop category alias: q for atom_type_scat 299s Target id: _diffrn_standard_refln.hkl 299s Found explicit loop category alias: d for diffrn_standard_refln 299s Target id: _model_site.adp_eigen_system 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', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_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.vector 299s Target id: _atom_type.number_in_cell 299s Found explicit loop category alias: t for atom_type 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: _cell.reciprocal_vector_c 299s Found explicit loop category alias: c for cell 299s Target id: _atom_site.tensor_beta 299s Found explicit loop category alias: a for atom_site 299s Target id: _atom_type_scat.cromer_mann_coeffs 299s Found explicit loop category alias: t for atom_type_scat 299s Target id: _atom_site_aniso.matrix_b 299s Found explicit loop category alias: a for atom_site_aniso 299s Target id: _refine_ls.f_calc_precision 299s Target id: _refln.a_meas 299s Target id: _refln.hkl 299s Found explicit loop category alias: r for refln 299s Target id: _atom_sites_cartn_transform.mat_21 299s Target id: _atom_type.key 299s Target id: _atom_site.site_symmetry_multiplicity 299s Found explicit loop category alias: a for atom_site 299s Target id: _diffrn_reflns.limit_min 299s Found explicit loop category alias: t for diffrn_reflns 299s Target id: _cell.reciprocal_metric_tensor 299s Found explicit loop category alias: c for cell 299s Target id: _exptl_crystal.colour 299s Target id: _cell.vector_a 299s Target id: _diffrn_reflns_transf_matrix.tij 299s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 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: _space_group.multiplicity 299s Target id: _refln.f_calc 299s Target id: _refln.f_meas 299s Target id: _cell.reciprocal_length_b 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', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 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 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 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 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 '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 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 '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 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 _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 299s All recursive calls will set allow_defaults to False 299s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 299s Aliases for _model_site.adp_eigen_system: [] 299s Executing function for _model_site.adp_eigen_system: 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 299s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 299s Executing function for _model_site.adp_matrix_beta: 299s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 299s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 299s Function passed variables 'o1' '1_555' 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 299s _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'] 299s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 299s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 299s Executing function for _space_group_symop.id: 299s _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'] 299s Function passed variables 0 299s Function passed variables 1 299s Function passed variables 2 299s Function passed variables 3 299s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 299s _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'] 299s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 299s 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']} 299s Set _space_group_symop.id to derived value [1, 2, 3, 4] 299s Test key is [1, 2, 3, 4] 299s Getting packet for key 1 299s _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'] 299s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 299s Keyed packet: ['+x,+y,+z', 1] 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 299s Aliases for _space_group_symop.R: [] 299s Executing function for _space_group_symop.R: 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 299s Aliases for _space_group_symop.seitz_matrix: [] 299s Executing function for _space_group_symop.seitz_matrix: 299s _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'] 299s Function passed variables '+x,+y,+z' 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Function passed variables '1/2-x,1/2+y,-z' 299s Multiply 1 and 1 299s Multiply -1 and 1 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply -1 and 1 299s Function passed variables '-x,-y,-z' 299s Multiply -1 and 1 299s Multiply -1 and 1 299s Multiply -1 and 1 299s Function passed variables '1/2+x,1/2-y,+z' 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply 1 and 1 299s Multiply -1 and 1 299s Multiply 1 and 1 299s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 299s _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'] 299s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s 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']} 299s 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]]] 299s 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]] 299s 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]] 299s 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]] 299s 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]] 299s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 299s _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]]] 299s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s 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']} 299s _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'] 299s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 299s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 299s [0., 1., 0., 0.], 299s [0., 0., 1., 0.], 299s [0., 0., 0., 1.]]), array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]])] 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 299s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 299s Executing function for _atom_site.tensor_beta: 299s _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)'] 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 299s Function passed variables 'o1' 'uani' 0.035 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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)'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 299s Aliases for _atom_site_aniso.matrix_u: [] 299s Executing function for _atom_site_aniso.matrix_u: 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 299s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 299s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 299s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 299s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 299s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 299s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 299s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 299s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 299s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 299s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13'] 299s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s 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']} 299s 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]]] 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 299s Aliases for _cell.convert_uij_to_betaij: [] 299s Executing function for _cell.convert_uij_to_betaij: 299s Multiply 1.4142 and 3.141592653589793 299s 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'] 299s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 299s Executing function for _cell.reciprocal_length_a: 299s 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'] 299s Aliases for _cell.reciprocal_vector_a: [] 299s Executing function for _cell.reciprocal_vector_a: 299s 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'] 299s Aliases for _cell.vector_b: [] 299s Executing function for _cell.vector_b: 299s 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'] 299s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 299s Executing function for _cell.orthogonal_matrix: 299s _cell.length_a: is_value False provide_value True value '11.520(12)' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 11.52 and 0.9998942911478927 299s 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'] 299s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 299s Executing function for _cell.reciprocal_angle_gamma: 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 6.123233995736766e-17 and -0.014539825647274367 299s _cell.angle_gamma: is_value False provide_value True value '90.00000' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 1.0 and 0.9998942911478927 299s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 299s Multiply 11.518782234023725 and 1.0 299s _cell.length_a: is_value False provide_value True value '11.520(12)' 299s Multiply -1 and 11.52 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply -11.52 and 0.9998942911478927 299s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 299s Multiply -11.518782234023725 and -1.6081226496766364e-16 299s _cell.length_b: is_value False provide_value True value '11.210(11)' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s Multiply 11.21 and 1.0 299s _cell.length_a: is_value False provide_value True value '11.520(12)' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s Multiply 11.52 and -0.014539825647274367 299s _cell.length_b: is_value False provide_value True value '11.210(11)' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s Multiply 11.21 and 6.123233995736766e-17 299s _cell.length_c: is_value False provide_value True value '4.920(5)' 299s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 299s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 299s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 299s 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'] 299s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 299s Executing function for _cell.vector_c: 299s _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]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 299s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 299s _cell.volume: is_value False provide_value True value '635.3' 299s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 299s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 299s 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'] 299s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 299s Executing function for _cell.reciprocal_length_b: 299s 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'] 299s Aliases for _cell.reciprocal_vector_b: [] 299s Executing function for _cell.reciprocal_vector_b: 299s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 299s 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'] 299s Aliases for _cell.vector_a: [] 299s Executing function for _cell.vector_a: 299s _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]] 299s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 299s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 299s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 299s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 299s _cell.volume: is_value False provide_value True value '635.3' 299s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 299s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 299s 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'] 299s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 299s Executing function for _cell.reciprocal_length_c: 299s 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'] 299s Aliases for _cell.reciprocal_vector_c: [] 299s Executing function for _cell.reciprocal_vector_c: 299s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 299s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 299s _cell.volume: is_value False provide_value True value '635.3' 299s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 299s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 299s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 299s [0. , 0.08920574, 0. ], 299s [0. , 0. , 0.20327278]]) 299s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Multiply matrix([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 299s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 299s [-0.00317061, 0.01307879, -0.00277429], 299s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'o2' 'uiso' 0.033 None 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 299s Aliases for _cell.convert_uiso_to_uij: [] 299s Executing function for _cell.convert_uiso_to_uij: 299s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 299s 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'] 299s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 299s Executing function for _cell.reciprocal_angle_beta: 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_gamma: is_value False provide_value True value '90.00000' 299s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_gamma: is_value False provide_value True value '90.00000' 299s Multiply 1.0 and 1.0 299s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 299s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 299s 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'] 299s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 299s Executing function for _cell.reciprocal_angle_alpha: 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s _cell.angle_gamma: is_value False provide_value True value '90.00000' 299s Multiply -0.014539825647274367 and 6.123233995736766e-17 299s _cell.angle_alpha: is_value False provide_value True value '90.00000' 299s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 299s _cell.angle_gamma: is_value False provide_value True value '90.00000' 299s Multiply 0.9998942911478927 and 1.0 299s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 299s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 299s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 299s 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]] 299s 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]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 299s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 299s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 299s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 299s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 299s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'o3' 'uani' 0.043 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 299s [-0.003, 0.033, -0.007], 299s [ 0.018, -0.007, 0.064]]) 299s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 299s [-0.00118898, 0.01307879, -0.00277429], 299s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c1' 'uani' 0.029 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 299s [ 0. , 0.036, -0.004], 299s [ 0.005, -0.004, 0.023]]) 299s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 299s [ 0. , 0.01426777, -0.00158531], 299s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c2' 'uani' 0.031 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 299s [ 0.003, 0.032, -0.007], 299s [ 0.003, -0.007, 0.035]]) 299s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 299s [ 0.00118898, 0.01268246, -0.00277429], 299s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c3' 'uani' 0.04 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 299s [ 0.011, 0.041, -0.01 ], 299s [ 0.003, -0.01 , 0.035]]) 299s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 299s [ 0.0043596 , 0.0162494 , -0.00396327], 299s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c4' 'uani' 0.045 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 299s [ 0.014, 0.034, -0.01 ], 299s [-0.006, -0.01 , 0.045]]) 299s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 299s [ 0.00554858, 0.01347511, -0.00396327], 299s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c5' 'uani' 0.045 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 299s [ 0.011, 0.042, -0.01 ], 299s [-0.002, -0.01 , 0.035]]) 299s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 299s [ 0.0043596 , 0.01664573, -0.00396327], 299s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c6' 'uani' 0.038 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 299s [ 0.003, 0.026, -0.005], 299s [-0.002, -0.005, 0.044]]) 299s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 299s [ 0.00118898, 0.0103045 , -0.00198163], 299s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Function passed variables 'c7' 'uani' 0.029 None 299s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 299s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 299s _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]]] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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]]] 299s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 299s Multiply array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 299s [ 0.005, 0.028, -0.002], 299s [ 0.006, -0.002, 0.031]]) 299s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 299s [ 0.00198163, 0.01109715, -0.00079265], 299s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 299s [0. , 0.39632687, 0. ], 299s [0. , 0. , 0.90310853]]) 299s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 299s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 299s 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']} 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 299s _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'] 299s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 299s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 299s [-0.00122291, 0.00518347, -0.00250548], 299s [ 0.00592163, -0.00250548, 0.03507102]])] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 299s [-0.00122291, 0.00518347, -0.00250548], 299s [ 0.00592163, -0.00250548, 0.03507102]]) 299s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 299s Aliases for _space_group_symop.RT: [] 299s Executing function for _space_group_symop.RT: 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Function passed variables array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) 299s Function passed variables array([[-1., 0., 0.], 299s [ 0., 1., 0.], 299s [ 0., 0., -1.]]) 299s Function passed variables array([[-1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., -1.]]) 299s Function passed variables array([[ 1., 0., 0.], 299s [ 0., -1., 0.], 299s [ 0., 0., 1.]]) 299s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.id'] 299s _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]]] 299s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s 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']} 299s _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'] 299s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 299s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 299s [0., 1., 0., 0.], 299s [0., 0., 1., 0.], 299s [0., 0., 0., 1.]]), array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]), array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]])] 299s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 299s [-0.00122291, 0.00518347, -0.00250548], 299s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) 299s Function passed variables 'o2' '1_555' 299s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 299s _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'] 299s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 299s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 299s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 299s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 299s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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)'] 299s _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]]] 299s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 299s [-0.008, 0.031, -0.01 ], 299s [ 0.015, -0.01 , 0.04 ]])] 299s _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'] 299s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 299s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 299s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 299s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 299s [0., 1., 0., 0.], 299s [0., 0., 1., 0.], 299s [0., 0., 0., 1.]]), array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]), array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]])] 299s Multiply array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 299s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 299s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 299s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 299s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 299s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 299s [0., 1., 0.], 299s [0., 0., 1.]]) 299s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 299s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 301s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]]. 301s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 301s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 301s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 301s _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]] 301s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 301s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 301s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 301s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 301s [-0.01370887, 0.05810675, -0.02808647], 301s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 301s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 301s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 301s Multiply 2 and 9.869604401089358 301s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 301s _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]] 301s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 301s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 301s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 301s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 301s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 301s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 301s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 301s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 301s Multiply 2 and 9.869604401089358 301s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 301s _model_site.adp_matrix_beta: is_value False provide_value False value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 301s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 301s 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']} 301s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 301s adp eigensystem is: [[[0.05786242151335414, 0.5376595500338931, -0.8426389638684547, 0.029694861980634892], [0.02940788698366437, 0.7520572535414279, 0.4951907721656436, 0.43496664993734624], [0.01724769599659315, -0.3812244688540808, -0.21153173693961594, 0.8999567926374207]], [[0.032999128154941965, 0.5703832356240883, -0.8031621479525393, 0.0], [0.03299912815494196, -0.8213786973856795, -0.5957604922250749, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 301s CIF_CORE3.0.06 is a DDLm dictionary 301s Import mode All applied to following frames 301s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 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.MkXm69/build.ePp/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.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 301s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 301s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 301s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 301s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 301s Doing full dictionary initialisation 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_fract_transform.vector 301s Found explicit loop category alias: t for atom_sites_fract_transform 301s Target id: _atom_sites_cartn_transform.matrix 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: _space_group_symop.seitz_matrix 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: _geom_hbond.distance_dh 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: _atom_type_scat.dispersion_imag 301s Found explicit loop category alias: q for atom_type_scat 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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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: _cell.volume 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: _refln.b_calc 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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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: _atom_sites_cartn_transform.mat_31 301s Target id: _atom_sites_fract_transform.matrix 301s Found explicit loop category alias: a for atom_sites_fract_transform 301s Target id: _refln.b_meas 301s Target id: _exptl_crystal.density_diffrn 301s Target id: _reflns_shell.d_res_limits 301s Found explicit loop category alias: s for reflns_shell 301s Target id: _refln.phase_calc 301s Target id: _cell.vector_c 301s Target id: _diffrn_refln.hkl 301s Found explicit loop category alias: a for diffrn_refln 301s Target id: _atom_site.type_symbol 301s Target id: _reflns.limit_max 301s Found explicit loop category alias: t for reflns 301s Target id: _cell.reciprocal_angle_gamma 301s Found explicit loop category alias: c for cell 301s Target id: _refine_diff.density_rms 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: _atom_site_aniso.matrix_u 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _refln.intensity_calc 301s Target id: _cell.atomic_mass 301s Target id: _refln.f_squared_meas_su 301s Target id: geom_torsion 301s Syntax error at position 1410, line 32146 token =, value = 301s Surrounding text: .atom_site_label_1 = m1.label 301s .atom_site_label_2 *= m2.label 301s .atom_site_label_3 = m3.label 301s 301s Syntax error in method for geom_torsion; leaving as is 301s ("", '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: _atom_sites_cartn_transform.mat_32 301s Target id: _space_group_symop.rt 301s Target id: _space_group_symop.t 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: _refln.form_factor_table 301s Found explicit loop category alias: r for refln 301s Target id: _space_group.crystal_system 301s Target id: _atom_type_scat.dispersion 301s Found explicit loop category alias: s for atom_type_scat 301s Target id: _atom_type_scat.hi_ang_fox_coeffs 301s Found explicit loop category alias: t for atom_type_scat 301s Target id: _refine_diff.density_min 301s Target id: _cell.reciprocal_orthogonal_matrix 301s Target id: _atom_site.fract_xyz 301s Found explicit loop category alias: a for atom_site 301s Target id: _cell.orthogonal_matrix 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: _atom_sites_cartn_transform.mat_22 301s Target id: _cell.reciprocal_length_c 301s Target id: _refln.f_squared_calc 301s Target id: _atom_type.radius_contact 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: _reflns.limit_min 301s Found explicit loop category alias: t for reflns 301s Target id: _cell.convert_uiso_to_uij 301s Found explicit loop category alias: c for cell 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: _cell.reciprocal_vector_b 301s Found explicit loop category alias: c for cell 301s Target id: _diffrn_orient_matrix.ubij 301s Found explicit loop category alias: o for diffrn_orient_matrix 301s Target id: geom_contact 301s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 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: _refln.d_spacing 301s Target id: _atom_site.cartn_xyz 301s Found explicit loop category alias: a for atom_site 301s Target id: _refine_diff.density_max 301s Target id: _refln.a_calc 301s Target id: _cell.reciprocal_vector_a 301s Found explicit loop category alias: c for cell 301s Target id: _cell.convert_uij_to_betaij 301s Found explicit loop category alias: c for cell 301s Target id: _refln.f_meas_su 301s Target id: _cell_measurement_refln.hkl 301s Found explicit loop category alias: c for cell_measurement_refln 301s Target id: _cell.vector_b 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: _refine_ls.r_factor_all 301s Target id: _display_colour.rgb 301s Found explicit loop category alias: c for display_colour 301s Target id: _exptl_crystal.f_000 301s Target id: _atom_sites_cartn_transform.mat_11 301s Target id: _cell.reciprocal_length_a 301s Target id: _space_group_symop.r 301s Target id: _atom_site_aniso.type_symbol 301s Target id: _refln.f_squared_meas 301s Target id: _cell.reciprocal_angle_beta 301s Found explicit loop category alias: c for cell 301s Target id: _model_site.type_symbol 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: _atom_sites_cartn_transform.mat_23 301s Target id: _exptl_crystal_face.hkl 301s Found explicit loop category alias: f for exptl_crystal_face 301s Target id: _atom_sites_cartn_transform.mat_12 301s Target id: _cell.reciprocal_angle_alpha 301s Found explicit loop category alias: c for cell 301s Target id: _atom_type_scat.dispersion_real 301s Found explicit loop category alias: q for atom_type_scat 301s Target id: _diffrn_standard_refln.hkl 301s Found explicit loop category alias: d for diffrn_standard_refln 301s Target id: _model_site.adp_eigen_system 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', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_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 301s 301s Target id: _atom_sites_cartn_transform.vector 301s Target id: _atom_type.number_in_cell 301s Found explicit loop category alias: t for atom_type 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: _cell.reciprocal_vector_c 301s Found explicit loop category alias: c for cell 301s Target id: _atom_site.tensor_beta 301s Found explicit loop category alias: a for atom_site 301s Target id: _atom_type_scat.cromer_mann_coeffs 301s Found explicit loop category alias: t for atom_type_scat 301s Target id: _atom_site_aniso.matrix_b 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _refine_ls.f_calc_precision 301s Target id: _refln.a_meas 301s Target id: _refln.hkl 301s Found explicit loop category alias: r for refln 301s Target id: _atom_sites_cartn_transform.mat_21 301s Target id: _atom_type.key 301s Target id: _atom_site.site_symmetry_multiplicity 301s Found explicit loop category alias: a for atom_site 301s Target id: _diffrn_reflns.limit_min 301s Found explicit loop category alias: t for diffrn_reflns 301s Target id: _cell.reciprocal_metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: _exptl_crystal.colour 301s Target id: _cell.vector_a 301s Target id: _diffrn_reflns_transf_matrix.tij 301s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 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: _space_group.multiplicity 301s Target id: _refln.f_calc 301s Target id: _refln.f_meas 301s Target id: _cell.reciprocal_length_b 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', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_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.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 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 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 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 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 '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 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 '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 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 _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 302s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 302s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 302s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 302s Keyed packet: ['O', '0', '15.999', '12'] 302s All recursive calls will set allow_defaults to False 302s Recursion watch: call stack: ['_atom_type_scat.symbol'] 302s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 302s **Tried pullbacks, obtained for atom_type_scat {} 302s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 302s All recursive calls will set allow_defaults to True 302s Recursion watch: call stack: ['_atom_type_scat.symbol'] 303s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])]. 303s **Tried pullbacks, obtained for atom_type_scat {} 303s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 303s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 303s All recursive calls will set allow_defaults to False 303s Recursion watch: call stack: ['_atom_type_scat.symbol'] 303s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 303s **Tried pullbacks, obtained for atom_type_scat {} 303s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 303s CIF_CORE3.0.06 is a DDLm dictionary 303s Import mode All applied to following frames 303s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 303s TEMPL_ATTR1.4.08 is a DDLm dictionary 303s Import mode All applied to following frames 303s [] 303s Loopable cats:[] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{} 303s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 303s COM_VAL1.4.05 is a DDLm dictionary 303s Import mode All applied to following frames 303s [] 303s Loopable cats:[] 303s Expansion list:{} 303s Expansion cat/obj values: {} 303s Keys for categories{} 303s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 304s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 304s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 304s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 304s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 304s Doing full dictionary initialisation 304s Target id: _geom_angle.value 304s Found explicit loop category alias: a for geom_angle 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _atom_sites_fract_transform.vector 304s Found explicit loop category alias: t for atom_sites_fract_transform 304s Target id: _atom_sites_cartn_transform.matrix 304s Target id: _geom_hbond.distance_da 304s Found explicit loop category alias: g for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _space_group_symop.seitz_matrix 304s Target id: _geom_bond.distance 304s Found explicit loop category alias: b for geom_bond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _geom_hbond.distance_dh 304s Found explicit loop category alias: g for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _atom_type_scat.dispersion_imag 304s Found explicit loop category alias: q for atom_type_scat 304s Target id: geom_bond 304s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 304s dmin = ciffile['_geom.bond_distance_min'] 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for i in __loop_range1: 304s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for j in __loop_range2: 304s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 304s continue 304s 304s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 304s 304s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 304s continue 304s 304s 304s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 304s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 304s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 304s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 304s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 304s 304s 304s 304s 304s 304s 304s Target id: _cell.volume 304s Found explicit loop category alias: c for cell 304s Target id: _refln.sin_theta_over_lambda 304s Found explicit loop category alias: r for refln 304s Target id: _refln.b_calc 304s Target id: geom_angle 304s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 304s dmin = ciffile['_geom.bond_distance_min'] 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for i in __loop_range1: 304s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for j in __loop_range2: 304s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 304s continue 304s 304s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 304s 304s d1 = numpy.linalg.norm( v1) 304s 304s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 304s continue 304s 304s 304s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 304s 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range3 = range(len(ciffile[__pycitems[0]])) 304s __loop_range3 = [a for a in __loop_range3 if a > j] 304s for k in __loop_range3: 304s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 304s continue 304s 304s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 304s 304s d2 = numpy.linalg.norm( v2) 304s 304s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 304s continue 304s 304s 304s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 304s 304s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 304s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 304s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 304s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 304s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 304s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 304s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 304s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 304s 304s 304s 304s 304s 304s 304s 304s 304s Target id: _atom_sites_cartn_transform.mat_31 304s Target id: _atom_sites_fract_transform.matrix 304s Found explicit loop category alias: a for atom_sites_fract_transform 304s Target id: _refln.b_meas 304s Target id: _exptl_crystal.density_diffrn 304s Target id: _reflns_shell.d_res_limits 304s Found explicit loop category alias: s for reflns_shell 304s Target id: _refln.phase_calc 304s Target id: _cell.vector_c 304s Target id: _diffrn_refln.hkl 304s Found explicit loop category alias: a for diffrn_refln 304s Target id: _atom_site.type_symbol 304s Target id: _reflns.limit_max 304s Found explicit loop category alias: t for reflns 304s Target id: _cell.reciprocal_angle_gamma 304s Found explicit loop category alias: c for cell 304s Target id: _refine_diff.density_rms 304s Target id: _model_site.radius_bond 304s Found explicit loop category alias: m for model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s Target id: _atom_site_aniso.matrix_u 304s Found explicit loop category alias: a for atom_site_aniso 304s Target id: _refln.intensity_calc 304s Target id: _cell.atomic_mass 304s Target id: _refln.f_squared_meas_su 304s Target id: geom_torsion 304s Syntax error at position 1410, line 38200 token =, value = 304s Surrounding text: .atom_site_label_1 = m1.label 304s .atom_site_label_2 *= m2.label 304s .atom_site_label_3 = m3.label 304s 304s Syntax error in method for geom_torsion; leaving as is 304s ("", 'SyntaxError()') 304s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 304s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 304s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 304s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 304s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 304s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 304s tok = call_errorfunc(self.errorfunc, errtoken, self) 304s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 304s r = errorfunc(token) 304s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 304s raise SyntaxError 304s None 304s Target id: _atom_sites_cartn_transform.mat_32 304s Target id: _space_group_symop.rt 304s Target id: _space_group_symop.t 304s Target id: _model_site.adp_matrix_beta 304s Found explicit loop category alias: m for model_site 304s Set sub_subject to atom_site 304s Set sub_subject to space_group_symop 304s Target id: _refln.form_factor_table 304s Found explicit loop category alias: r for refln 304s Target id: _space_group.crystal_system 304s Target id: _atom_type_scat.dispersion 304s Found explicit loop category alias: s for atom_type_scat 304s Target id: _atom_type_scat.hi_ang_fox_coeffs 304s Found explicit loop category alias: t for atom_type_scat 304s Target id: _refine_diff.density_min 304s Target id: _cell.reciprocal_orthogonal_matrix 304s Target id: _atom_site.fract_xyz 304s Found explicit loop category alias: a for atom_site 304s Target id: _cell.orthogonal_matrix 304s Found explicit loop category alias: c for cell 304s Target id: _diffrn_orient_refln.hkl 304s Found explicit loop category alias: a for diffrn_orient_refln 304s Target id: _atom_sites_cartn_transform.mat_22 304s Target id: _cell.reciprocal_length_c 304s Target id: _refln.f_squared_calc 304s Target id: _atom_type.radius_contact 304s Target id: _geom_contact.distance 304s Found explicit loop category alias: c for geom_contact 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _reflns.limit_min 304s Found explicit loop category alias: t for reflns 304s Target id: _cell.convert_uiso_to_uij 304s Found explicit loop category alias: c for cell 304s Target id: _geom_hbond.angle_dha 304s Found explicit loop category alias: a for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _cell.reciprocal_vector_b 304s Found explicit loop category alias: c for cell 304s Target id: _diffrn_orient_matrix.ubij 304s Found explicit loop category alias: o for diffrn_orient_matrix 304s Target id: geom_contact 304s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for __pi1 in __loop_range1: 304s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 304s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 304s 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for __pi2 in __loop_range2: 304s if ciffile["_model_site.symop"][__pi2]!='1_555': 304s continue 304s 304s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 304s 304s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 304s 304s label = ciffile["_model_site.label"][__pi2] 304s 304s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_space_group_symop.id'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range3 = range(len(ciffile[__pycitems[0]])) 304s for ns in __loop_range3: 304s 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]) 304s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 304s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 304s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 304s tran = list( StarList([i,j,k])) 304s bxyz = drel_runtime.drel_add(axyz,tran) 304s 304s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 304s 304s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 304s 304s if dradc: 304s continue 304s 304s 304s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 304s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 304s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 304s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 304s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s Target id: _atom_sites_cartn_transform.mat_13 304s Target id: _refln.d_spacing 304s Target id: _atom_site.cartn_xyz 304s Found explicit loop category alias: a for atom_site 304s Target id: _refine_diff.density_max 304s Target id: _refln.a_calc 304s Target id: _cell.reciprocal_vector_a 304s Found explicit loop category alias: c for cell 304s Target id: _cell.convert_uij_to_betaij 304s Found explicit loop category alias: c for cell 304s Target id: _refln.f_meas_su 304s Target id: _cell_measurement_refln.hkl 304s Found explicit loop category alias: c for cell_measurement_refln 304s Target id: _cell.vector_b 304s Target id: _model_site.radius_contact 304s Found explicit loop category alias: m for model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s Target id: _refine_ls.r_factor_all 304s Target id: _display_colour.rgb 304s Found explicit loop category alias: c for display_colour 304s Target id: _exptl_crystal.f_000 304s Target id: _atom_sites_cartn_transform.mat_11 304s Target id: _cell.reciprocal_length_a 304s Target id: _space_group_symop.r 304s Target id: _atom_site_aniso.type_symbol 304s Target id: _refln.f_squared_meas 304s Target id: _cell.reciprocal_angle_beta 304s Found explicit loop category alias: c for cell 304s Target id: _model_site.type_symbol 304s Target id: _geom_hbond.distance_ha 304s Found explicit loop category alias: g for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _atom_sites_cartn_transform.mat_23 304s Target id: _exptl_crystal_face.hkl 304s Found explicit loop category alias: f for exptl_crystal_face 304s Target id: _atom_sites_cartn_transform.mat_12 304s Target id: _cell.reciprocal_angle_alpha 304s Found explicit loop category alias: c for cell 304s Target id: _atom_type_scat.dispersion_real 304s Found explicit loop category alias: q for atom_type_scat 304s Target id: _diffrn_standard_refln.hkl 304s Found explicit loop category alias: d for diffrn_standard_refln 304s Target id: _model_site.adp_eigen_system 304s Target id: atom_type 304s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 304s typelist = list() 304s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_atom_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for __pi1 in __loop_range1: 304s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 304s if type not in typelist: 304s typelist = drel_runtime.aug_append(typelist,type) 304s 304s 304s 304s for type in copy(typelist): 304s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 304s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 304s 304s 304s 304s Target id: _atom_sites_cartn_transform.vector 304s Target id: _atom_type.number_in_cell 304s Found explicit loop category alias: t for atom_type 304s Target id: _model_site.fract_xyz 304s Found explicit loop category alias: m for model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _cell.reciprocal_vector_c 304s Found explicit loop category alias: c for cell 304s Target id: _atom_site.tensor_beta 304s Found explicit loop category alias: a for atom_site 304s Target id: _atom_type_scat.cromer_mann_coeffs 304s Found explicit loop category alias: t for atom_type_scat 304s Target id: _atom_site_aniso.matrix_b 304s Found explicit loop category alias: a for atom_site_aniso 304s Target id: _refine_ls.f_calc_precision 304s Target id: _refln.a_meas 304s Target id: _refln.hkl 304s Found explicit loop category alias: r for refln 304s Target id: _atom_sites_cartn_transform.mat_21 304s Target id: _atom_type.key 304s Target id: _atom_site.site_symmetry_multiplicity 304s Found explicit loop category alias: a for atom_site 304s Target id: _diffrn_reflns.limit_min 304s Found explicit loop category alias: t for diffrn_reflns 304s Target id: _cell.reciprocal_metric_tensor 304s Found explicit loop category alias: c for cell 304s Target id: _exptl_crystal.colour 304s Target id: _cell.vector_a 304s Target id: _diffrn_reflns_transf_matrix.tij 304s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 304s Target id: _refln.f_complex 304s Found explicit loop category alias: r for refln 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type_scat 304s Target id: _space_group.multiplicity 304s Target id: _refln.f_calc 304s Target id: _refln.f_meas 304s Target id: _cell.reciprocal_length_b 304s Target id: model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 304s atomlist = list() 304s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_atom_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for __pi1 in __loop_range1: 304s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 304s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 304s 304s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 304s 304s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 304s 304s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 304s 304s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 304s 304s 304s molelist = list() 304s dmin = ciffile['_geom.bond_distance_min'] 304s m = 0 304s n = 0 304s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 304s if m1!=0: 304s continue 304s 304s m = drel_runtime.aug_add(m,1) 304s 304s n = drel_runtime.aug_add(n,1) 304s 304s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 304s 304s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 304s 304s while True: 304s connect = "no" 304s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 304s if m2!=m: 304s continue 304s 304s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 304s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 304s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_space_group_symop.id'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for ns in __loop_range2: 304s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 304s bxyz,tran = Closest( axyz,a2,ciffile) 304s 304s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 304s 304s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 304s 304s if d>dmin and d 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 }"] 304s 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 }'] 304s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 304s def Symop (n,t,ciffile): 304s d = drel_runtime.drel_add(t,5) 304s 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])) 304s 304s 304s return Symop 304s 304s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 304s def Closest (v,w,ciffile): 304s d = numpy.subtract(v,w) 304s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 304s 304s Closest = list( [drel_runtime.drel_add(v,t),t]) 304s 304s 304s return Closest 304s 304s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 304s def SymLat (s,ciffile): 304s if s[0]==' ': 304s v = StarList([5,5,5]) 304s 304s else: 304s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 304s 304s SymLat = numpy.subtract(v,5) 304s 304s 304s return SymLat 304s 304s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 304s def SymKey (s,ciffile): 304s if s=='.': 304s n = 1 304s 304s else: 304s n = int( s[0]) 304s 304s SymKey = n 304s 304s 304s return SymKey 304s 304s Set sub_subject to space_group_symop 304s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 304s def SymEquiv (c,x,ciffile): 304s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 304s 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)) 304s 304s 304s return SymEquiv 304s 304s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 304s def AtomType (s,ciffile): 304s m = len( s) 304s n = 1 304s 304s if m>1 and s[1] not in '0123456789': 304s n = 2 304s 304s 304s if m>2 and s[2] in '+-': 304s n = 3 304s 304s 304s if m>3 and s[3] in '+-': 304s n = 4 304s 304s 304s AtomType = s[0:n] 304s 304s 304s return AtomType 304s 304s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 304s def SeitzFromJones (j,ciffile): 304s joneschrs = "123456xyz/,+- " 304s 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') 304s 304s axis = 0 304s 304s sign = 1 304s 304s inum = 0 304s 304s for i in range(0,numpy.subtract(len( j),1)+1,1): 304s c = j[i] 304s if c not in joneschrs: 304s print( 'illegal char in symmetry xyz') 304s 304s 304s if c==' ': 304s continue 304s 304s 304s if c==',': 304s axis = drel_runtime.aug_add(axis,1) 304s inum = 0 304s 304s sign = 1 304s 304s 304s elif c=='+': 304s sign = drel_runtime.drel_dot(+1,1) 304s 304s elif c=='-': 304s sign = drel_runtime.drel_dot(-1,1) 304s 304s elif c=='x': 304s s[axis,0] = sign 304s 304s elif c=='y': 304s s[axis,1] = sign 304s 304s elif c=='z': 304s s[axis,2] = sign 304s 304s else: 304s if inum==0: 304s m = int( c) 304s 304s if inum==1 and c!='/': 304s print( 'illegal num in symmetry xyz') 304s 304s 304s if inum==2: 304s n = int( c) 304s if n==5: 304s print( 'illegal translation in symmetry xyz') 304s 304s 304s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 304s 304s sign = 1 304s 304s 304s 304s inum = drel_runtime.aug_add(inum,1) 304s 304s 304s 304s 304s 304s SeitzFromJones = s 304s 304s 304s return SeitzFromJones 304s 304s All recursive calls will set allow_defaults to False 304s Recursion watch: call stack: ['_refln.F_calc'] 304s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 304s Executing function for _refln.f_calc: 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 304s Aliases for _refln.f_complex: [] 304s Executing function for _refln.f_complex: 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 304s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 304s Executing function for _refln.hkl: 304s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 304s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 304s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 304s Function passed variables 0 0 3 304s Function passed variables 0 1 1 304s Function passed variables 1 1 1 304s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 304s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 304s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 304s 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']} 304s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 304s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 304s Executing function for _refln.form_factor_table: 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 304s 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'])] 304s Executing function for _refln.sin_theta_over_lambda: 304s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 304s Function passed variables array([0, 0, 3]) 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 304s Aliases for _cell.reciprocal_metric_tensor: [] 304s Executing function for _cell.reciprocal_metric_tensor: 304s 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'] 304s Aliases for _cell.reciprocal_vector_a: [] 304s Executing function for _cell.reciprocal_vector_a: 304s 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'] 304s Aliases for _cell.vector_b: [] 304s Executing function for _cell.vector_b: 304s 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'] 304s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 304s Executing function for _cell.orthogonal_matrix: 304s _cell.length_a: is_value False provide_value True value '11.520(12)' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 11.52 and 0.9998942911478927 304s 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'] 304s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 304s Executing function for _cell.reciprocal_angle_gamma: 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 6.123233995736766e-17 and -0.014539825647274367 304s _cell.angle_gamma: is_value False provide_value True value '90.00000' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 1.0 and 0.9998942911478927 304s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 304s Multiply 11.518782234023725 and 1.0 304s _cell.length_a: is_value False provide_value True value '11.520(12)' 304s Multiply -1 and 11.52 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply -11.52 and 0.9998942911478927 304s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 304s Multiply -11.518782234023725 and -1.6081226496766364e-16 304s _cell.length_b: is_value False provide_value True value '11.210(11)' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s Multiply 11.21 and 1.0 304s _cell.length_a: is_value False provide_value True value '11.520(12)' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s Multiply 11.52 and -0.014539825647274367 304s _cell.length_b: is_value False provide_value True value '11.210(11)' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s Multiply 11.21 and 6.123233995736766e-17 304s _cell.length_c: is_value False provide_value True value '4.920(5)' 304s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 304s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 304s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 304s 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'] 304s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 304s Executing function for _cell.vector_c: 304s _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]] 304s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 304s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 304s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 304s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 304s _cell.volume: is_value False provide_value True value '635.3' 304s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 304s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 304s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 304s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 304s 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'] 304s Aliases for _cell.reciprocal_vector_b: [] 304s Executing function for _cell.reciprocal_vector_b: 304s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 304s 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'] 304s Aliases for _cell.vector_a: [] 304s Executing function for _cell.vector_a: 304s _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]] 304s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 304s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 304s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 304s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 304s _cell.volume: is_value False provide_value True value '635.3' 304s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 304s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 304s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 304s 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'] 304s Aliases for _cell.reciprocal_vector_c: [] 304s Executing function for _cell.reciprocal_vector_c: 304s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 304s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 304s _cell.volume: is_value False provide_value True value '635.3' 304s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 304s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 304s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 304s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 304s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 304s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 304s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 304s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 304s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 304s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 304s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 304s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 304s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 304s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 304s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 304s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 304s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 304s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 304s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 304s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 304s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 304s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 304s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 304s Function passed variables array([0, 1, 1]) 304s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 304s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 304s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 304s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 304s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 304s Function passed variables array([1, 1, 1]) 304s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 304s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 304s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 304s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 304s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 304s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.f_meas'] 304s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 304s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 304s 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']} 304s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 304s Function passed variables 0.30490917676688184 304s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 304s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number'] 304s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 304s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 304s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 304s Derivation of _diffrn_radiation.probe failed, None returned 304s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 304s Derivation of _refln.form_factor_table failed, None returned 304s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 304s Derivation of _refln.f_complex failed, None returned 304s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 304s All recursive calls will set allow_defaults to True 304s Recursion watch: call stack: ['_refln.F_calc'] 304s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 304s Executing function for _refln.f_calc: 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 304s Aliases for _refln.f_complex: [] 304s Executing function for _refln.f_complex: 304s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 304s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 304s Executing function for _refln.form_factor_table: 304s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 304s Function passed variables 0.30490917676688184 304s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 304s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number'] 304s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 304s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 304s Set _diffrn_radiation.probe to derived value 'x-ray' 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 304s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 304s Executing function for _atom_type_scat.cromer_mann_coeffs: 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_c: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s 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']} 304s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_a1: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s 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']} 304s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_b1: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s 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']} 304s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_a2: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s 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']} 304s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_b2: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s 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']} 304s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_a3: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s 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']} 304s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_b3: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s 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']} 304s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_a4: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s 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']} 304s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 304s 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'] 304s Aliases for _atom_type_scat.cromer_mann_b4: [] 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 304s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s 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']} 304s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 304s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 304s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 304s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 304s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _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]] 304s 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']} 304s 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]] 304s Multiply -1 and 13.2771 304s Multiply -13.2771 and 0.30490917676688184 304s Multiply -4.048309630851567 and 0.30490917676688184 304s Multiply 3.0485 and 0.29101898981592705 304s Multiply -1 and 5.7011 304s Multiply -5.7011 and 0.30490917676688184 304s Multiply -1.7383177076656702 and 0.30490917676688184 304s Multiply 2.2868 and 0.588587887901539 304s Multiply -1 and 0.3239 304s Multiply -0.3239 and 0.30490917676688184 304s Multiply -0.09876008235479304 and 0.30490917676688184 304s Multiply 1.5463 and 0.9703360197013864 304s Multiply -1 and 32.9089 304s Multiply -32.9089 and 0.30490917676688184 304s Multiply -10.034225607303638 and 0.30490917676688184 304s Multiply 0.867 and 0.04690985632547541 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 20.8439 304s Multiply -20.8439 and 0.30490917676688184 304s Multiply -6.355496389611209 and 0.30490917676688184 304s Multiply 2.31 and 0.1440133648720739 304s Multiply -1 and 10.2075 304s Multiply -10.2075 and 0.30490917676688184 304s Multiply -3.112360421847946 and 0.30490917676688184 304s Multiply 1.02 and 0.3871328922666993 304s Multiply -1 and 0.5687 304s Multiply -0.5687 and 0.30490917676688184 304s Multiply -0.1734018488273257 and 0.30490917676688184 304s Multiply 1.5886 and 0.9485015883890924 304s Multiply -1 and 51.6512 304s Multiply -51.6512 and 0.30490917676688184 304s Multiply -15.748924871021568 and 0.30490917676688184 304s Multiply 0.865 and 0.00821337203135163 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 10.5109 304s Multiply -10.5109 and 0.30490917676688184 304s Multiply -3.2048698660790182 and 0.30490917676688184 304s Multiply 0.493002 and 0.3763656132000125 304s Multiply -1 and 26.1257 304s Multiply -26.1257 and 0.30490917676688184 304s Multiply -7.965965679458525 and 0.30490917676688184 304s Multiply 0.322912 and 0.0881340756126474 304s Multiply -1 and 3.14236 304s Multiply -3.14236 and 0.30490917676688184 304s Multiply -0.9581344007051789 and 0.30490917676688184 304s Multiply 0.140191 and 0.7466610304373589 304s Multiply -1 and 57.7997 304s Multiply -57.7997 and 0.30490917676688184 304s Multiply -17.62365894437274 and 0.30490917676688184 304s Multiply 0.04081 and 0.004637335421289795 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Function passed variables 0.11099266814183358 304s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 304s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2'] 304s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 13.2771 304s Multiply -13.2771 and 0.11099266814183358 304s Multiply -1.4736607541859386 and 0.11099266814183358 304s Multiply 3.0485 and 0.8491108472655889 304s Multiply -1 and 5.7011 304s Multiply -5.7011 and 0.11099266814183358 304s Multiply -0.6327803003434074 and 0.11099266814183358 304s Multiply 2.2868 and 0.9321756896230838 304s Multiply -1 and 0.3239 304s Multiply -0.3239 and 0.11099266814183358 304s Multiply -0.035950525211139894 and 0.11099266814183358 304s Multiply 1.5463 and 0.9960177057338953 304s Multiply -1 and 32.9089 304s Multiply -32.9089 and 0.11099266814183358 304s Multiply -3.6526466166127873 and 0.11099266814183358 304s Multiply 0.867 and 0.6666987436723893 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 20.8439 304s Multiply -20.8439 and 0.11099266814183358 304s Multiply -2.313520075481565 and 0.11099266814183358 304s Multiply 2.31 and 0.7735354603668174 304s Multiply -1 and 10.2075 304s Multiply -10.2075 and 0.11099266814183358 304s Multiply -1.1329576600577662 and 0.11099266814183358 304s Multiply 1.02 and 0.8818352837078964 304s Multiply -1 and 0.5687 304s Multiply -0.5687 and 0.11099266814183358 304s Multiply -0.06312153037226076 and 0.11099266814183358 304s Multiply 1.5886 and 0.9930184579202513 304s Multiply -1 and 51.6512 304s Multiply -51.6512 and 0.11099266814183358 304s Multiply -5.732904500727475 and 0.11099266814183358 304s Multiply 0.865 and 0.5292415332474727 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 10.5109 304s Multiply -10.5109 and 0.11099266814183358 304s Multiply -1.1666328355719984 and 0.11099266814183358 304s Multiply 0.493002 and 0.8785454022227172 304s Multiply -1 and 26.1257 304s Multiply -26.1257 and 0.11099266814183358 304s Multiply -2.8997611500731013 and 0.11099266814183358 304s Multiply 0.322912 and 0.7248052890535747 304s Multiply -1 and 3.14236 304s Multiply -3.14236 and 0.11099266814183358 304s Multiply -0.34877892066217214 and 0.11099266814183358 304s Multiply 0.140191 and 0.9620278265607721 304s Multiply -1 and 57.7997 304s Multiply -57.7997 and 0.11099266814183358 304s Multiply -6.4153429207975385 and 0.11099266814183358 304s Multiply 0.04081 and 0.49063440175116674 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Function passed variables 0.11971570659257974 304s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 304s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2'] 304s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 13.2771 304s Multiply -13.2771 and 0.11971570659257974 304s Multiply -1.5894774080003407 and 0.11971570659257974 304s Multiply 3.0485 and 0.8267231443789187 304s Multiply -1 and 5.7011 304s Multiply -5.7011 and 0.11971570659257974 304s Multiply -0.6825112148549564 and 0.11971570659257974 304s Multiply 2.2868 and 0.9215416430914565 304s Multiply -1 and 0.3239 304s Multiply -0.3239 and 0.11971570659257974 304s Multiply -0.03877591736533658 and 0.11971570659257974 304s Multiply 1.5463 and 0.9953686714839597 304s Multiply -1 and 32.9089 304s Multiply -32.9089 and 0.11971570659257974 304s Multiply -3.9397122166845477 and 0.11971570659257974 304s Multiply 0.867 and 0.6239747152965281 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 20.8439 304s Multiply -20.8439 and 0.11971570659257974 304s Multiply -2.495342216645073 and 0.11971570659257974 304s Multiply 2.31 and 0.7417584286682923 304s Multiply -1 and 10.2075 304s Multiply -10.2075 and 0.11971570659257974 304s Multiply -1.2219980750437576 and 0.11971570659257974 304s Multiply 1.02 and 0.8639050923674326 304s Multiply -1 and 0.5687 304s Multiply -0.5687 and 0.11971570659257974 304s Multiply -0.0680823223392001 and 0.11971570659257974 304s Multiply 1.5886 and 0.9918826021322389 304s Multiply -1 and 51.6512 304s Multiply -51.6512 and 0.11971570659257974 304s Multiply -6.183459904354655 and 0.11971570659257974 304s Multiply 0.865 and 0.4769911834315142 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 304s _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]] 304s Multiply -1 and 10.5109 304s Multiply -10.5109 and 0.11971570659257974 304s Multiply -1.2583198204239463 and 0.11971570659257974 304s Multiply 0.493002 and 0.8601567435315477 304s Multiply -1 and 26.1257 304s Multiply -26.1257 and 0.11971570659257974 304s Multiply -3.1276566357257605 and 0.11971570659257974 304s Multiply 0.322912 and 0.6876814038335244 304s Multiply -1 and 3.14236 304s Multiply -3.14236 and 0.11971570659257974 304s Multiply -0.37618984776825887 and 0.11971570659257974 304s Multiply 0.140191 and 0.9559632257698577 304s Multiply -1 and 57.7997 304s Multiply -57.7997 and 0.11971570659257974 304s Multiply -6.919531926339132 and 0.11971570659257974 304s Multiply 0.04081 and 0.43675772011205416 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.f_meas'] 304s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 304s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 304s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 304s 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']} 304s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 304s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)} 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 304s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 304s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 304s 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'])] 304s Executing function for _atom_site.site_symmetry_multiplicity: 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 304s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 304s Executing function for _atom_site.fract_xyz: 304s _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)'] 304s _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)'] 304s _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)'] 304s Function passed variables 0.5505 0.6374 0.1605 304s Function passed variables 0.4009 0.5162 0.229 304s Function passed variables 0.2501 0.5707 0.6014 304s Function passed variables 0.417 0.693 0.4954 304s Function passed variables 0.3145 0.6704 0.6425 304s Function passed variables 0.2789 0.7488 0.8378 304s Function passed variables 0.3417 0.8529 0.8859 304s Function passed variables 0.4445 0.8778 0.7425 304s Function passed variables 0.4797 0.7975 0.5487 304s Function passed variables 0.4549 0.6092 0.2873 304s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 304s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s 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']} 304s 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]] 304s Function passed variables [0.5505, 0.6374, 0.1605] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.operation_xyz'] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 304s 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'] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 304s Aliases for _space_group_symop.r: [] 304s Executing function for _space_group_symop.r: 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 304s Aliases for _space_group_symop.seitz_matrix: [] 304s Executing function for _space_group_symop.seitz_matrix: 304s 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'] 304s 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'] 304s Function passed variables '+x,+y,+z' 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Function passed variables '1/2-x,1/2+y,-z' 304s Multiply 1 and 1 304s Multiply -1 and 1 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply -1 and 1 304s Function passed variables '-x,-y,-z' 304s Multiply -1 and 1 304s Multiply -1 and 1 304s Multiply -1 and 1 304s Function passed variables '1/2+x,1/2-y,+z' 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply -1 and 1 304s Multiply 1 and 1 304s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 304s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 304s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 304s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 304s 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']} 304s 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]]] 304s 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]] 304s 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]] 304s 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]] 304s 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]] 304s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 304s _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]]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s 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']} 304s 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]]] 304s 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] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 304s Aliases for _space_group_symop.t: [] 304s Executing function for _space_group_symop.t: 304s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 304s Function passed variables array([[1., 0., 0., 0.], 304s [0., 1., 0., 0.], 304s [0., 0., 1., 0.], 304s [0., 0., 0., 1.]]) 304s Function passed variables array([[-1. , 0. , 0. , 0.5], 304s [ 0. , 1. , 0. , 0.5], 304s [ 0. , 0. , -1. , 0. ], 304s [ 0. , 0. , 0. , 1. ]]) 304s Function passed variables array([[-1., 0., 0., 0.], 304s [ 0., -1., 0., 0.], 304s [ 0., 0., -1., 0.], 304s [ 0., 0., 0., 1.]]) 304s Function passed variables array([[ 1. , 0. , 0. , 0.5], 304s [ 0. , -1. , 0. , 0.5], 304s [ 0. , 0. , 1. , 0. ], 304s [ 0. , 0. , 0. , 1. ]]) 304s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 304s _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]]] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s 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']} 304s 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]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 304s Aliases for _space_group.multiplicity: [] 304s Executing function for _space_group.multiplicity: 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Set _space_group.multiplicity to derived value 4 304s Function passed variables [0.4009, 0.5162, 0.229] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.2501, 0.5707, 0.6014] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.417, 0.693, 0.4954] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.3145, 0.6704, 0.6425] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.2789, 0.7488, 0.8378] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.3417, 0.8529, 0.8859] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.4445, 0.8778, 0.7425] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.4797, 0.7975, 0.5487] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.4549, 0.6092, 0.2873] 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 304s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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] 304s 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']} 304s 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] 304s _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'] 304s Multiply 4.0 and 1.0 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 304s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 304s Executing function for _atom_site.type_symbol: 304s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s Function passed variables 'o1' 304s Function passed variables 'o2' 304s Function passed variables 'o3' 304s Function passed variables 'c1' 304s Function passed variables 'c2' 304s Function passed variables 'c3' 304s Function passed variables 'c4' 304s Function passed variables 'c5' 304s Function passed variables 'c6' 304s Function passed variables 'c7' 304s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 304s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s 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']} 304s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s 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]] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 304s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 304s Executing function for _atom_type_scat.dispersion: 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s Function passed variables 0.047 0.032 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 304s Aliases for _reflns.apply_dispersion_to_fcalc: [] 304s **Tried pullbacks, obtained for reflns {} 304s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 304s Function passed variables 0.017 0.009 304s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 304s Function passed variables 0.0 0.0 304s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 304s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 304s Turning [2.2868, 1.02, 0.322912] into string 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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']} 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 304s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 304s Executing function for _atom_site.tensor_beta: 304s _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)'] 304s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 304s Function passed variables 'o1' 'uani' 0.035 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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)'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 304s Aliases for _atom_site_aniso.matrix_u: [] 304s Executing function for _atom_site_aniso.matrix_u: 304s _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)'] 304s _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)'] 304s _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)'] 304s _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)'] 304s _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)'] 304s _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)'] 304s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 304s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 304s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 304s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 304s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 304s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 304s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 304s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 304s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 304s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 304s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13'] 304s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s 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']} 304s 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]]] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 304s Aliases for _cell.convert_uij_to_betaij: [] 304s Executing function for _cell.convert_uij_to_betaij: 304s Multiply 1.4142 and 3.141592653589793 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 304s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 304s Executing function for _cell.reciprocal_length_a: 304s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 304s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 304s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 304s Executing function for _cell.reciprocal_length_b: 304s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 304s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 304s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 304s Executing function for _cell.reciprocal_length_c: 304s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 304s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 304s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 304s [0. , 0.08920574, 0. ], 304s [0. , 0. , 0.20327278]]) 304s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Multiply matrix([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 304s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 304s [-0.00317061, 0.01307879, -0.00277429], 304s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'o2' 'uiso' 0.033 None 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 304s Aliases for _cell.convert_uiso_to_uij: [] 304s Executing function for _cell.convert_uiso_to_uij: 304s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 304s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 304s Executing function for _cell.reciprocal_angle_beta: 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_gamma: is_value False provide_value True value '90.00000' 304s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_gamma: is_value False provide_value True value '90.00000' 304s Multiply 1.0 and 1.0 304s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 304s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 304s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 304s Executing function for _cell.reciprocal_angle_alpha: 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s _cell.angle_gamma: is_value False provide_value True value '90.00000' 304s Multiply -0.014539825647274367 and 6.123233995736766e-17 304s _cell.angle_alpha: is_value False provide_value True value '90.00000' 304s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 304s _cell.angle_gamma: is_value False provide_value True value '90.00000' 304s Multiply 0.9998942911478927 and 1.0 304s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 304s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 304s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 304s 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]] 304s 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]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 304s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 304s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 304s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 304s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 304s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'o3' 'uani' 0.043 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 304s [-0.003, 0.033, -0.007], 304s [ 0.018, -0.007, 0.064]]) 304s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 304s [-0.00118898, 0.01307879, -0.00277429], 304s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c1' 'uani' 0.029 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 304s [ 0. , 0.036, -0.004], 304s [ 0.005, -0.004, 0.023]]) 304s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 304s [ 0. , 0.01426777, -0.00158531], 304s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c2' 'uani' 0.031 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 304s [ 0.003, 0.032, -0.007], 304s [ 0.003, -0.007, 0.035]]) 304s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 304s [ 0.00118898, 0.01268246, -0.00277429], 304s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c3' 'uani' 0.04 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 304s [ 0.011, 0.041, -0.01 ], 304s [ 0.003, -0.01 , 0.035]]) 304s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 304s [ 0.0043596 , 0.0162494 , -0.00396327], 304s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c4' 'uani' 0.045 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 304s [ 0.014, 0.034, -0.01 ], 304s [-0.006, -0.01 , 0.045]]) 304s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 304s [ 0.00554858, 0.01347511, -0.00396327], 304s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c5' 'uani' 0.045 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 304s [ 0.011, 0.042, -0.01 ], 304s [-0.002, -0.01 , 0.035]]) 304s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 304s [ 0.0043596 , 0.01664573, -0.00396327], 304s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c6' 'uani' 0.038 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 304s [ 0.003, 0.026, -0.005], 304s [-0.002, -0.005, 0.044]]) 304s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 304s [ 0.00118898, 0.0103045 , -0.00198163], 304s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Function passed variables 'c7' 'uani' 0.029 None 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 304s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 304s _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]]] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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]]] 304s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 304s Multiply array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 304s [ 0.005, 0.028, -0.002], 304s [ 0.006, -0.002, 0.031]]) 304s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 304s [ 0.00198163, 0.01109715, -0.00079265], 304s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 304s [0. , 0.39632687, 0. ], 304s [0. , 0. , 0.90310853]]) 304s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 304s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s 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']} 304s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 304s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 304s Aliases for _space_group_symop.rt: [] 304s Executing function for _space_group_symop.rt: 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Function passed variables array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Function passed variables array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Function passed variables array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Function passed variables array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.r'] 304s _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]]] 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s 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']} 304s 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]]] 304s 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]] 304s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 304s Multiply 6.283185307179586 and 0.48150000000000004 304s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 304s Multiply 6.283185307179586 and -0.48150000000000004 304s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 304s Multiply 6.283185307179586 and -0.48150000000000004 304s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 304s Multiply 6.283185307179586 and 0.48150000000000004 304s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 304s Multiply 6.283185307179586 and 0.687 304s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 304s Multiply 6.283185307179586 and -0.687 304s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 304s Multiply 6.283185307179586 and -0.687 304s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 304s Multiply 6.283185307179586 and 0.687 304s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 304s Multiply 6.283185307179586 and 1.8042000000000002 304s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 304s Multiply 6.283185307179586 and -1.8042000000000002 304s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 304s Multiply 6.283185307179586 and -1.8042000000000002 304s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 304s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 304s Multiply 6.283185307179586 and 1.8042000000000002 304s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 304s Multiply 6.283185307179586 and 1.4862 304s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 304s Multiply 6.283185307179586 and -1.4862 304s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 304s Multiply 6.283185307179586 and -1.4862 304s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 304s Multiply 6.283185307179586 and 1.4862 304s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 304s Multiply 6.283185307179586 and 1.9274999999999998 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 304s Multiply 6.283185307179586 and -1.9274999999999998 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, 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[0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 304s Multiply 6.283185307179586 and -1.9274999999999998 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 304s Multiply 6.283185307179586 and 1.9274999999999998 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 304s Multiply 6.283185307179586 and 2.5134 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 304s Multiply 6.283185307179586 and -2.5134 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 304s Multiply 6.283185307179586 and -2.5134 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 304s Multiply 6.283185307179586 and 2.5134 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 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0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 304s Multiply 6.283185307179586 and -2.6577 304s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 304s Multiply 6.283185307179586 and -2.6577 304s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 304s Multiply 6.283185307179586 and 2.6577 304s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 304s Multiply 6.283185307179586 and 2.2275 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 304s Multiply 6.283185307179586 and -2.2275 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 304s Multiply 6.283185307179586 and -2.2275 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 304s Multiply 6.283185307179586 and 2.2275 304s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 304s Multiply 6.283185307179586 and 1.6461 304s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, 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0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 304s Multiply 6.283185307179586 and -1.6461 304s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 304s Multiply 6.283185307179586 and -1.6461 304s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 304s Multiply 6.283185307179586 and 1.6461 304s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 304s Multiply 6.283185307179586 and 0.8619 304s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 304s Multiply 6.283185307179586 and -0.8619 304s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 304s Multiply 6.283185307179586 and -0.8619 304s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 304s Multiply -1 and array([0, 0, 3]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 304s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 304s Multiply 6.283185307179586 and 0.8619 304s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 304s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity'] 304s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 304s Multiply 6.283185307179586 and 0.7978999999999999 304s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 304s Multiply 6.283185307179586 and 0.9769 304s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 304s Multiply 6.283185307179586 and -0.7978999999999999 304s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 304s Multiply 6.283185307179586 and 0.023100000000000037 304s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 304s Multiply 6.283185307179586 and 0.7452 304s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 304s Multiply 6.283185307179586 and 0.7872 304s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 304s Multiply 6.283185307179586 and -0.7452 304s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 304s Multiply 6.283185307179586 and 0.21280000000000002 304s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 304s Multiply 6.283185307179586 and 1.1721 304s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 304s Multiply 6.283185307179586 and 0.46929999999999994 304s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 304s Multiply 6.283185307179586 and -1.1721 304s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 304s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 304s Multiply 6.283185307179586 and 0.5307000000000001 304s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 304s Multiply 6.283185307179586 and 1.1884 304s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 304s Multiply 6.283185307179586 and 0.6976 304s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 304s Multiply 6.283185307179586 and -1.1884 304s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 304s Multiply 6.283185307179586 and 0.30240000000000006 304s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 304s Multiply 6.283185307179586 and 1.3129 304s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 304s Multiply 6.283185307179586 and 0.5278999999999999 304s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 304s Multiply 6.283185307179586 and -1.3129 304s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 304s Multiply 6.283185307179586 and 0.47209999999999996 304s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 304s Multiply 6.283185307179586 and 1.5866 304s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 304s Multiply 6.283185307179586 and 0.41100000000000014 304s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 304s Multiply 6.283185307179586 and -1.5866 304s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 304s Multiply 6.283185307179586 and 0.589 304s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 304s Multiply 6.283185307179586 and 1.7388 304s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 304s Multiply 6.283185307179586 and 0.46699999999999997 304s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 304s Multiply 6.283185307179586 and -1.7388 304s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 304s Multiply 6.283185307179586 and 0.533 304s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 304s Multiply 6.283185307179586 and 1.6203 304s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 304s Multiply 6.283185307179586 and 0.6353000000000001 304s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 304s Multiply 6.283185307179586 and -1.6203 304s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 304s Multiply 6.283185307179586 and 0.3647 304s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 304s Multiply 6.283185307179586 and 1.3462 304s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 304s Multiply 6.283185307179586 and 0.7487999999999999 304s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 304s Multiply 6.283185307179586 and -1.3462 304s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 304s Multiply 6.283185307179586 and 0.2512 304s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 304s Multiply 6.283185307179586 and 0.8965 304s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 304s Multiply 6.283185307179586 and 0.8219 304s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 304s Multiply 6.283185307179586 and -0.8965 304s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 304s Multiply -1 and array([0, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 304s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 304s Multiply 6.283185307179586 and 0.17810000000000004 304s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 304s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 304s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity'] 304s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 304s Multiply 6.283185307179586 and 1.3484 304s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 304s Multiply 6.283185307179586 and 0.9264 304s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 304s Multiply 6.283185307179586 and -1.3484 304s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 304s [-0.00122291, 0.00518347, -0.00250548], 304s [ 0.00592163, -0.00250548, 0.03507102]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 304s Multiply 6.283185307179586 and 1.0736 304s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 304s Multiply 6.283185307179586 and 1.1461000000000001 304s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 304s Multiply 6.283185307179586 and 0.8863 304s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 304s Multiply 6.283185307179586 and -1.1461000000000001 304s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 304s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 304s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 304s Multiply 6.283185307179586 and 1.1137000000000001 304s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 304s Multiply 6.283185307179586 and 1.4222000000000001 304s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 304s Multiply 6.283185307179586 and 0.7192 304s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 304s Multiply 6.283185307179586 and -1.4222000000000001 304s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 304s [-0.00045859, 0.00518347, -0.00250548], 304s [ 0.00626996, -0.00250548, 0.05219872]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 304s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 304s Multiply 6.283185307179586 and 1.2808000000000002 304s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False 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0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 304s [ 0. , 0.0056547 , -0.0014317 ], 304s [ 0.00174166, -0.0014317 , 0.01875892]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 304s Multiply 6.283185307179586 and 1.2194 304s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 304s Multiply 6.283185307179586 and 1.6274 304s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 304s Multiply 6.283185307179586 and 0.7133999999999999 304s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 304s Multiply 6.283185307179586 and -1.6274 304s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 304s [ 0.00045859, 0.0050264 , -0.00250548], 304s [ 0.00104499, -0.00250548, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 304s Multiply 6.283185307179586 and 1.2866 304s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 304s Multiply 6.283185307179586 and 1.8655 304s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 304s Multiply 6.283185307179586 and 0.6321000000000002 304s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 304s Multiply 6.283185307179586 and -1.8655 304s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 304s [ 0.00168151, 0.00644007, -0.00357926], 304s [ 0.00104499, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 304s Multiply 6.283185307179586 and 1.3679 304s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 304s Multiply 6.283185307179586 and 2.0805 304s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 304s Multiply 6.283185307179586 and 0.6253000000000001 304s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 304s Multiply 6.283185307179586 and -2.0805 304s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 304s [ 0.0021401 , 0.00534055, -0.00357926], 304s [-0.00208999, -0.00357926, 0.03670223]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 304s Multiply 6.283185307179586 and 1.3747 304s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 304s Multiply 6.283185307179586 and 2.0648 304s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 304s Multiply 6.283185307179586 and 0.6908 304s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 304s Multiply 6.283185307179586 and -2.0648 304s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 304s [ 0.00168151, 0.00659715, -0.00357926], 304s [-0.00069666, -0.00357926, 0.02854618]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 304s Multiply 6.283185307179586 and 1.3092000000000001 304s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 304s Multiply 6.283185307179586 and 1.8259 304s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 304s Multiply 6.283185307179586 and 0.7690999999999999 304s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 304s Multiply 6.283185307179586 and -1.8259 304s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 304s [ 0.00045859, 0.00408395, -0.00178963], 304s [-0.00069666, -0.00178963, 0.03588662]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 304s Multiply 6.283185307179586 and 1.2309 304s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 304s _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] 304s _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'] 304s Multiply 4.0 and 1.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 304s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 304s _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'] 304s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 304s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 304s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 304s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 304s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 304s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 304s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 304s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 304s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 304s _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]] 304s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 304s 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)] 304s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 304s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 304s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 304s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) 304s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 304s Multiply 6.283185307179586 and 1.3514 304s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 304s Multiply 6.283185307179586 and 0.8669999999999999 304s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) 304s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 304s Multiply 6.283185307179586 and -1.3514 304s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 304s Multiply -1 and array([1, 1, 1]) 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 304s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 304s [ 0.00076432, 0.0043981 , -0.00071585], 304s [ 0.00208999, -0.00071585, 0.02528376]]) 304s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) 304s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 304s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 304s Multiply 6.283185307179586 and 1.133 304s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Adding _refln.f_complex, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table', '_refln.index_h', '_refln.hkl', '_refln.f_meas'] 304s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 304s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 304s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 306s 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']}. 306s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 306s Function passed variables (-24.483011935688943-0.14531513873147284j) 306s Function passed variables (-32.10013070476691-0.022105624142555236j) 306s Function passed variables (6.968572973478574+0.03567944175180271j) 306s Adding _refln.f_calc, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table', '_refln.index_h', '_refln.hkl', '_refln.f_complex', '_refln.f_meas'] 306s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 306s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 306s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 306s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 306s 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']} 306s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 306s CIF_CORE3.0.06 is a DDLm dictionary 306s Import mode All applied to following frames 306s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 306s TEMPL_ATTR1.4.08 is a DDLm dictionary 306s Import mode All applied to following frames 306s [] 306s Loopable cats:[] 306s Expansion list:{} 306s Expansion cat/obj values: {} 306s Keys for categories{} 306s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 306s COM_VAL1.4.05 is a DDLm dictionary 306s Import mode All applied to following frames 306s [] 306s Loopable cats:[] 306s Expansion list:{} 306s Expansion cat/obj values: {} 306s Keys for categories{} 306s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 306s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 306s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 306s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 306s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 306s Doing full dictionary initialisation 306s Target id: _geom_angle.value 306s Found explicit loop category alias: a for geom_angle 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_site 306s Target id: _atom_sites_fract_transform.vector 306s Found explicit loop category alias: t for atom_sites_fract_transform 306s Target id: _atom_sites_cartn_transform.matrix 306s Target id: _geom_hbond.distance_da 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: _space_group_symop.seitz_matrix 306s Target id: _geom_bond.distance 306s Found explicit loop category alias: b for geom_bond 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_site 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_type_scat.dispersion_imag 306s Found explicit loop category alias: q for atom_type_scat 306s Target id: geom_bond 306s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 306s dmin = ciffile['_geom.bond_distance_min'] 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range1 = range(len(ciffile[__pycitems[0]])) 306s for i in __loop_range1: 306s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range2 = range(len(ciffile[__pycitems[0]])) 306s for j in __loop_range2: 306s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 306s continue 306s 306s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 306s 306s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 306s continue 306s 306s 306s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 306s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 306s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 306s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 306s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 306s 306s 306s 306s 306s 306s 306s Target id: _cell.volume 306s Found explicit loop category alias: c for cell 306s Target id: _refln.sin_theta_over_lambda 306s Found explicit loop category alias: r for refln 306s Target id: _refln.b_calc 306s Target id: geom_angle 306s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 306s dmin = ciffile['_geom.bond_distance_min'] 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range1 = range(len(ciffile[__pycitems[0]])) 306s for i in __loop_range1: 306s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range2 = range(len(ciffile[__pycitems[0]])) 306s for j in __loop_range2: 306s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 306s continue 306s 306s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 306s 306s d1 = numpy.linalg.norm( v1) 306s 306s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 306s continue 306s 306s 306s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 306s 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range3 = range(len(ciffile[__pycitems[0]])) 306s __loop_range3 = [a for a in __loop_range3 if a > j] 306s for k in __loop_range3: 306s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 306s continue 306s 306s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 306s 306s d2 = numpy.linalg.norm( v2) 306s 306s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 306s continue 306s 306s 306s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 306s 306s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 306s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 306s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 306s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 306s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 306s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 306s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 306s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 306s 306s 306s 306s 306s 306s 306s 306s 306s Target id: _atom_sites_cartn_transform.mat_31 306s Target id: _atom_sites_fract_transform.matrix 306s Found explicit loop category alias: a for atom_sites_fract_transform 306s Target id: _refln.b_meas 306s Target id: _exptl_crystal.density_diffrn 306s Target id: _reflns_shell.d_res_limits 306s Found explicit loop category alias: s for reflns_shell 306s Target id: _refln.phase_calc 306s Target id: _cell.vector_c 306s Target id: _diffrn_refln.hkl 306s Found explicit loop category alias: a for diffrn_refln 306s Target id: _atom_site.type_symbol 306s Target id: _reflns.limit_max 306s Found explicit loop category alias: t for reflns 306s Target id: _cell.reciprocal_angle_gamma 306s Found explicit loop category alias: c for cell 306s Target id: _refine_diff.density_rms 306s Target id: _model_site.radius_bond 306s Found explicit loop category alias: m for model_site 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_type 306s Target id: _atom_site_aniso.matrix_u 306s Found explicit loop category alias: a for atom_site_aniso 306s Target id: _refln.intensity_calc 306s Target id: _cell.atomic_mass 306s Target id: _refln.f_squared_meas_su 306s Target id: geom_torsion 306s Syntax error at position 1410, line 44254 token =, value = 306s Surrounding text: .atom_site_label_1 = m1.label 306s .atom_site_label_2 *= m2.label 306s .atom_site_label_3 = m3.label 306s 306s Syntax error in method for geom_torsion; leaving as is 306s ("", 'SyntaxError()') 306s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 306s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 306s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 306s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 306s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 306s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 306s tok = call_errorfunc(self.errorfunc, errtoken, self) 306s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 306s r = errorfunc(token) 306s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 306s raise SyntaxError 306s None 306s Target id: _atom_sites_cartn_transform.mat_32 306s Target id: _space_group_symop.rt 306s Target id: _space_group_symop.t 306s Target id: _model_site.adp_matrix_beta 306s Found explicit loop category alias: m for model_site 306s Set sub_subject to atom_site 306s Set sub_subject to space_group_symop 306s Target id: _refln.form_factor_table 306s Found explicit loop category alias: r for refln 306s Target id: _space_group.crystal_system 306s Target id: _atom_type_scat.dispersion 306s Found explicit loop category alias: s for atom_type_scat 306s Target id: _atom_type_scat.hi_ang_fox_coeffs 306s Found explicit loop category alias: t for atom_type_scat 306s Target id: _refine_diff.density_min 306s Target id: _cell.reciprocal_orthogonal_matrix 306s Target id: _atom_site.fract_xyz 306s Found explicit loop category alias: a for atom_site 306s Target id: _cell.orthogonal_matrix 306s Found explicit loop category alias: c for cell 306s Target id: _diffrn_orient_refln.hkl 306s Found explicit loop category alias: a for diffrn_orient_refln 306s Target id: _atom_sites_cartn_transform.mat_22 306s Target id: _cell.reciprocal_length_c 306s Target id: _refln.f_squared_calc 306s Target id: _atom_type.radius_contact 306s Target id: _geom_contact.distance 306s Found explicit loop category alias: c for geom_contact 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_site 306s Target id: _reflns.limit_min 306s Found explicit loop category alias: t for reflns 306s Target id: _cell.convert_uiso_to_uij 306s Found explicit loop category alias: c for cell 306s Target id: _geom_hbond.angle_dha 306s Found explicit loop category alias: a for geom_hbond 306s Found category used as item tag: subscribing 306s Set sub_subject to atom_site 306s Target id: _cell.reciprocal_vector_b 306s Found explicit loop category alias: c for cell 306s Target id: _diffrn_orient_matrix.ubij 306s Found explicit loop category alias: o for diffrn_orient_matrix 306s Target id: geom_contact 306s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range1 = range(len(ciffile[__pycitems[0]])) 306s for __pi1 in __loop_range1: 306s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 306s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 306s 306s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_model_site.label'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range2 = range(len(ciffile[__pycitems[0]])) 306s for __pi2 in __loop_range2: 306s if ciffile["_model_site.symop"][__pi2]!='1_555': 306s continue 306s 306s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 306s 306s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 306s 306s label = ciffile["_model_site.label"][__pi2] 306s 306s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 306s print('names in cat = %s' % repr(__pyallitems)) 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('names in cat -> %s' % repr(__pycitems)) 306s if len(__pycitems)==0: 306s __pydummy = ciffile['_space_group_symop.id'] 306s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 306s print('After category creation, names in cat ->' + repr(__pycitems)) 306s 306s __loop_range3 = range(len(ciffile[__pycitems[0]])) 306s for ns in __loop_range3: 306s 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]) 306s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 306s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 306s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 306s tran = list( StarList([i,j,k])) 306s bxyz = drel_runtime.drel_add(axyz,tran) 306s 306s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 306s 306s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 306s 306s if dradc: 306s continue 306s 306s 306s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 306s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 306s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 306s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 306s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 306s 306s 306s 306s 306s 306s 306s 306s 306s 306s 306s 307s 307s Target id: _atom_sites_cartn_transform.mat_13 307s Target id: _refln.d_spacing 307s Target id: _atom_site.cartn_xyz 307s Found explicit loop category alias: a for atom_site 307s Target id: _refine_diff.density_max 307s Target id: _refln.a_calc 307s Target id: _cell.reciprocal_vector_a 307s Found explicit loop category alias: c for cell 307s Target id: _cell.convert_uij_to_betaij 307s Found explicit loop category alias: c for cell 307s Target id: _refln.f_meas_su 307s Target id: _cell_measurement_refln.hkl 307s Found explicit loop category alias: c for cell_measurement_refln 307s Target id: _cell.vector_b 307s Target id: _model_site.radius_contact 307s Found explicit loop category alias: m for model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s Target id: _refine_ls.r_factor_all 307s Target id: _display_colour.rgb 307s Found explicit loop category alias: c for display_colour 307s Target id: _exptl_crystal.f_000 307s Target id: _atom_sites_cartn_transform.mat_11 307s Target id: _cell.reciprocal_length_a 307s Target id: _space_group_symop.r 307s Target id: _atom_site_aniso.type_symbol 307s Target id: _refln.f_squared_meas 307s Target id: _cell.reciprocal_angle_beta 307s Found explicit loop category alias: c for cell 307s Target id: _model_site.type_symbol 307s Target id: _geom_hbond.distance_ha 307s Found explicit loop category alias: g for geom_hbond 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _atom_sites_cartn_transform.mat_23 307s Target id: _exptl_crystal_face.hkl 307s Found explicit loop category alias: f for exptl_crystal_face 307s Target id: _atom_sites_cartn_transform.mat_12 307s Target id: _cell.reciprocal_angle_alpha 307s Found explicit loop category alias: c for cell 307s Target id: _atom_type_scat.dispersion_real 307s Found explicit loop category alias: q for atom_type_scat 307s Target id: _diffrn_standard_refln.hkl 307s Found explicit loop category alias: d for diffrn_standard_refln 307s Target id: _model_site.adp_eigen_system 307s Target id: atom_type 307s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 307s typelist = list() 307s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_atom_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for __pi1 in __loop_range1: 307s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 307s if type not in typelist: 307s typelist = drel_runtime.aug_append(typelist,type) 307s 307s 307s 307s for type in copy(typelist): 307s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 307s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 307s 307s 307s 307s Target id: _atom_sites_cartn_transform.vector 307s Target id: _atom_type.number_in_cell 307s Found explicit loop category alias: t for atom_type 307s Target id: _model_site.fract_xyz 307s Found explicit loop category alias: m for model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _cell.reciprocal_vector_c 307s Found explicit loop category alias: c for cell 307s Target id: _atom_site.tensor_beta 307s Found explicit loop category alias: a for atom_site 307s Target id: _atom_type_scat.cromer_mann_coeffs 307s Found explicit loop category alias: t for atom_type_scat 307s Target id: _atom_site_aniso.matrix_b 307s Found explicit loop category alias: a for atom_site_aniso 307s Target id: _refine_ls.f_calc_precision 307s Target id: _refln.a_meas 307s Target id: _refln.hkl 307s Found explicit loop category alias: r for refln 307s Target id: _atom_sites_cartn_transform.mat_21 307s Target id: _atom_type.key 307s Target id: _atom_site.site_symmetry_multiplicity 307s Found explicit loop category alias: a for atom_site 307s Target id: _diffrn_reflns.limit_min 307s Found explicit loop category alias: t for diffrn_reflns 307s Target id: _cell.reciprocal_metric_tensor 307s Found explicit loop category alias: c for cell 307s Target id: _exptl_crystal.colour 307s Target id: _cell.vector_a 307s Target id: _diffrn_reflns_transf_matrix.tij 307s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 307s Target id: _refln.f_complex 307s Found explicit loop category alias: r for refln 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type_scat 307s Target id: _space_group.multiplicity 307s Target id: _refln.f_calc 307s Target id: _refln.f_meas 307s Target id: _cell.reciprocal_length_b 307s Target id: model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 307s atomlist = list() 307s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_atom_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for __pi1 in __loop_range1: 307s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 307s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 307s 307s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 307s 307s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 307s 307s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 307s 307s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 307s 307s 307s molelist = list() 307s dmin = ciffile['_geom.bond_distance_min'] 307s m = 0 307s n = 0 307s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 307s if m1!=0: 307s continue 307s 307s m = drel_runtime.aug_add(m,1) 307s 307s n = drel_runtime.aug_add(n,1) 307s 307s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 307s 307s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 307s 307s while True: 307s connect = "no" 307s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 307s if m2!=m: 307s continue 307s 307s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 307s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 307s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_space_group_symop.id'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range2 = range(len(ciffile[__pycitems[0]])) 307s for ns in __loop_range2: 307s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 307s bxyz,tran = Closest( axyz,a2,ciffile) 307s 307s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 307s 307s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 307s 307s if d>dmin and d 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 }"] 307s 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 }'] 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 '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 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 'AtomType' (this is OK for category methods) 307s def AtomType (s,ciffile): 307s m = len( s) 307s n = 1 307s 307s if m>1 and s[1] not in '0123456789': 307s n = 2 307s 307s 307s if m>2 and s[2] in '+-': 307s n = 3 307s 307s 307s if m>3 and s[3] in '+-': 307s n = 4 307s 307s 307s AtomType = s[0:n] 307s 307s 307s return AtomType 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 _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 307s All recursive calls will set allow_defaults to False 307s Recursion watch: call stack: ['_atom_type.number_in_cell'] 307s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 307s Executing function for _atom_type.number_in_cell: 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Function passed variables 'o' 307s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 307s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 307s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 307s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 307s Executing function for _atom_site.type_symbol: 307s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s Function passed variables 'o1' 307s Function passed variables 'o2' 307s Function passed variables 'o3' 307s Function passed variables 'c1' 307s Function passed variables 'c2' 307s Function passed variables 'c3' 307s Function passed variables 'c4' 307s Function passed variables 'c5' 307s Function passed variables 'c6' 307s Function passed variables 'c7' 307s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 307s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s 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']} 307s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _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'] 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 307s 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'])] 307s Executing function for _atom_site.site_symmetry_multiplicity: 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 307s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 307s Executing function for _atom_site.fract_xyz: 307s _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)'] 307s _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)'] 307s _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)'] 307s Function passed variables 0.5505 0.6374 0.1605 307s Function passed variables 0.4009 0.5162 0.229 307s Function passed variables 0.2501 0.5707 0.6014 307s Function passed variables 0.417 0.693 0.4954 307s Function passed variables 0.3145 0.6704 0.6425 307s Function passed variables 0.2789 0.7488 0.8378 307s Function passed variables 0.3417 0.8529 0.8859 307s Function passed variables 0.4445 0.8778 0.7425 307s Function passed variables 0.4797 0.7975 0.5487 307s Function passed variables 0.4549 0.6092 0.2873 307s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 307s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 307s 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']} 307s 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]] 307s Function passed variables [0.5505, 0.6374, 0.1605] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.operation_xyz'] 307s _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'] 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 307s Aliases for _space_group_symop.r: [] 307s Executing function for _space_group_symop.r: 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 307s Aliases for _space_group_symop.seitz_matrix: [] 307s Executing function for _space_group_symop.seitz_matrix: 307s _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'] 307s Function passed variables '+x,+y,+z' 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Function passed variables '1/2-x,1/2+y,-z' 307s Multiply 1 and 1 307s Multiply -1 and 1 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply -1 and 1 307s Function passed variables '-x,-y,-z' 307s Multiply -1 and 1 307s Multiply -1 and 1 307s Multiply -1 and 1 307s Function passed variables '1/2+x,1/2-y,+z' 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply -1 and 1 307s Multiply 1 and 1 307s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 307s _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'] 307s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 307s 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']} 307s 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]]] 307s 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]] 307s 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]] 307s 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]] 307s 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]] 307s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 307s _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]]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s 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']} 307s 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]]] 307s 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] 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 307s Aliases for _space_group_symop.t: [] 307s Executing function for _space_group_symop.t: 307s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 307s Function passed variables array([[1., 0., 0., 0.], 307s [0., 1., 0., 0.], 307s [0., 0., 1., 0.], 307s [0., 0., 0., 1.]]) 307s Function passed variables array([[-1. , 0. , 0. , 0.5], 307s [ 0. , 1. , 0. , 0.5], 307s [ 0. , 0. , -1. , 0. ], 307s [ 0. , 0. , 0. , 1. ]]) 307s Function passed variables array([[-1., 0., 0., 0.], 307s [ 0., -1., 0., 0.], 307s [ 0., 0., -1., 0.], 307s [ 0., 0., 0., 1.]]) 307s Function passed variables array([[ 1. , 0. , 0. , 0.5], 307s [ 0. , -1. , 0. , 0.5], 307s [ 0. , 0. , 1. , 0. ], 307s [ 0. , 0. , 0. , 1. ]]) 307s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 307s _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]]] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s 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']} 307s 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]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 307s Aliases for _space_group.multiplicity: [] 307s Executing function for _space_group.multiplicity: 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Set _space_group.multiplicity to derived value 4 307s Function passed variables [0.4009, 0.5162, 0.229] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.2501, 0.5707, 0.6014] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.417, 0.693, 0.4954] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.3145, 0.6704, 0.6425] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.2789, 0.7488, 0.8378] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.3417, 0.8529, 0.8859] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.4445, 0.8778, 0.7425] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.4797, 0.7975, 0.5487] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.4549, 0.6092, 0.2873] 307s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 307s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 307s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 307s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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] 307s 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']} 307s 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] 307s Multiply 1.0 and 4.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _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'] 307s _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] 307s Multiply 1.0 and 4.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _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'] 307s _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] 307s Multiply 1.0 and 4.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s Function passed variables 'c' 307s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 307s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity'] 307s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _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'] 307s _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] 307s Multiply 1.0 and 4.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _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'] 307s _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] 307s Multiply 1.0 and 4.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _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']x 308s _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] 308s Multiply 1.0 and 4.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _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'] 308s _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] 308s Multiply 1.0 and 4.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _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'] 308s _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] 308s Multiply 1.0 and 4.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _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'] 308s _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] 308s Multiply 1.0 and 4.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _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'] 308s _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] 308s Multiply 1.0 and 4.0 308s Function passed variables 'h' 308s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 308s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity'] 308s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number'] 308s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 308s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 308s Turning [12.0, 28.0, 0.0] into string 308s 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']} 308s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 308s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 308s CIF_CORE3.0.06 is a DDLm dictionary 308s Import mode All applied to following frames 308s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 308s TEMPL_ATTR1.4.08 is a DDLm dictionary 308s Import mode All applied to following frames 308s [] 308s Loopable cats:[] 308s Expansion list:{} 308s Expansion cat/obj values: {} 308s Keys for categories{} 308s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 308s COM_VAL1.4.05 is a DDLm dictionary 308s Import mode All applied to following frames 308s [] 308s Loopable cats:[] 308s Expansion list:{} 308s Expansion cat/obj values: {} 308s Keys for categories{} 308s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 308s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 308s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 308s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 309s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 309s Doing full dictionary initialisation 309s Target id: _geom_angle.value 309s Found explicit loop category alias: a for geom_angle 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _atom_sites_fract_transform.vector 309s Found explicit loop category alias: t for atom_sites_fract_transform 309s Target id: _atom_sites_cartn_transform.matrix 309s Target id: _geom_hbond.distance_da 309s Found explicit loop category alias: g for geom_hbond 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _space_group_symop.seitz_matrix 309s Target id: _geom_bond.distance 309s Found explicit loop category alias: b for geom_bond 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _geom_hbond.distance_dh 309s Found explicit loop category alias: g for geom_hbond 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _atom_type_scat.dispersion_imag 309s Found explicit loop category alias: q for atom_type_scat 309s Target id: geom_bond 309s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 309s dmin = ciffile['_geom.bond_distance_min'] 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range1 = range(len(ciffile[__pycitems[0]])) 309s for i in __loop_range1: 309s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range2 = range(len(ciffile[__pycitems[0]])) 309s for j in __loop_range2: 309s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 309s continue 309s 309s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 309s 309s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 309s continue 309s 309s 309s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 309s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 309s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 309s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 309s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 309s 309s 309s 309s 309s 309s 309s Target id: _cell.volume 309s Found explicit loop category alias: c for cell 309s Target id: _refln.sin_theta_over_lambda 309s Found explicit loop category alias: r for refln 309s Target id: _refln.b_calc 309s Target id: geom_angle 309s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 309s dmin = ciffile['_geom.bond_distance_min'] 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range1 = range(len(ciffile[__pycitems[0]])) 309s for i in __loop_range1: 309s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range2 = range(len(ciffile[__pycitems[0]])) 309s for j in __loop_range2: 309s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 309s continue 309s 309s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 309s 309s d1 = numpy.linalg.norm( v1) 309s 309s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 309s continue 309s 309s 309s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 309s 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range3 = range(len(ciffile[__pycitems[0]])) 309s __loop_range3 = [a for a in __loop_range3 if a > j] 309s for k in __loop_range3: 309s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 309s continue 309s 309s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 309s 309s d2 = numpy.linalg.norm( v2) 309s 309s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 309s continue 309s 309s 309s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 309s 309s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 309s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 309s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 309s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 309s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 309s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 309s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 309s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 309s 309s 309s 309s 309s 309s 309s 309s 309s Target id: _atom_sites_cartn_transform.mat_31 309s Target id: _atom_sites_fract_transform.matrix 309s Found explicit loop category alias: a for atom_sites_fract_transform 309s Target id: _refln.b_meas 309s Target id: _exptl_crystal.density_diffrn 309s Target id: _reflns_shell.d_res_limits 309s Found explicit loop category alias: s for reflns_shell 309s Target id: _refln.phase_calc 309s Target id: _cell.vector_c 309s Target id: _diffrn_refln.hkl 309s Found explicit loop category alias: a for diffrn_refln 309s Target id: _atom_site.type_symbol 309s Target id: _reflns.limit_max 309s Found explicit loop category alias: t for reflns 309s Target id: _cell.reciprocal_angle_gamma 309s Found explicit loop category alias: c for cell 309s Target id: _refine_diff.density_rms 309s Target id: _model_site.radius_bond 309s Found explicit loop category alias: m for model_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_type 309s Target id: _atom_site_aniso.matrix_u 309s Found explicit loop category alias: a for atom_site_aniso 309s Target id: _refln.intensity_calc 309s Target id: _cell.atomic_mass 309s Target id: _refln.f_squared_meas_su 309s Target id: geom_torsion 309s Syntax error at position 1410, line 50308 token =, value = 309s Surrounding text: .atom_site_label_1 = m1.label 309s .atom_site_label_2 *= m2.label 309s .atom_site_label_3 = m3.label 309s 309s Syntax error in method for geom_torsion; leaving as is 309s ("", 'SyntaxError()') 309s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 309s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 309s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 309s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 309s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 309s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 309s tok = call_errorfunc(self.errorfunc, errtoken, self) 309s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 309s r = errorfunc(token) 309s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 309s raise SyntaxError 309s None 309s Target id: _atom_sites_cartn_transform.mat_32 309s Target id: _space_group_symop.rt 309s Target id: _space_group_symop.t 309s Target id: _model_site.adp_matrix_beta 309s Found explicit loop category alias: m for model_site 309s Set sub_subject to atom_site 309s Set sub_subject to space_group_symop 309s Target id: _refln.form_factor_table 309s Found explicit loop category alias: r for refln 309s Target id: _space_group.crystal_system 309s Target id: _atom_type_scat.dispersion 309s Found explicit loop category alias: s for atom_type_scat 309s Target id: _atom_type_scat.hi_ang_fox_coeffs 309s Found explicit loop category alias: t for atom_type_scat 309s Target id: _refine_diff.density_min 309s Target id: _cell.reciprocal_orthogonal_matrix 309s Target id: _atom_site.fract_xyz 309s Found explicit loop category alias: a for atom_site 309s Target id: _cell.orthogonal_matrix 309s Found explicit loop category alias: c for cell 309s Target id: _diffrn_orient_refln.hkl 309s Found explicit loop category alias: a for diffrn_orient_refln 309s Target id: _atom_sites_cartn_transform.mat_22 309s Target id: _cell.reciprocal_length_c 309s Target id: _refln.f_squared_calc 309s Target id: _atom_type.radius_contact 309s Target id: _geom_contact.distance 309s Found explicit loop category alias: c for geom_contact 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _reflns.limit_min 309s Found explicit loop category alias: t for reflns 309s Target id: _cell.convert_uiso_to_uij 309s Found explicit loop category alias: c for cell 309s Target id: _geom_hbond.angle_dha 309s Found explicit loop category alias: a for geom_hbond 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _cell.reciprocal_vector_b 309s Found explicit loop category alias: c for cell 309s Target id: _diffrn_orient_matrix.ubij 309s Found explicit loop category alias: o for diffrn_orient_matrix 309s Target id: geom_contact 309s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range1 = range(len(ciffile[__pycitems[0]])) 309s for __pi1 in __loop_range1: 309s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 309s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 309s 309s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_model_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range2 = range(len(ciffile[__pycitems[0]])) 309s for __pi2 in __loop_range2: 309s if ciffile["_model_site.symop"][__pi2]!='1_555': 309s continue 309s 309s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 309s 309s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 309s 309s label = ciffile["_model_site.label"][__pi2] 309s 309s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_space_group_symop.id'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range3 = range(len(ciffile[__pycitems[0]])) 309s for ns in __loop_range3: 309s 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]) 309s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 309s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 309s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 309s tran = list( StarList([i,j,k])) 309s bxyz = drel_runtime.drel_add(axyz,tran) 309s 309s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 309s 309s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 309s 309s if dradc: 309s continue 309s 309s 309s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 309s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 309s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 309s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 309s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 309s 309s 309s 309s 309s 309s 309s 309s 309s 309s 309s 309s 309s Target id: _atom_sites_cartn_transform.mat_13 309s Target id: _refln.d_spacing 309s Target id: _atom_site.cartn_xyz 309s Found explicit loop category alias: a for atom_site 309s Target id: _refine_diff.density_max 309s Target id: _refln.a_calc 309s Target id: _cell.reciprocal_vector_a 309s Found explicit loop category alias: c for cell 309s Target id: _cell.convert_uij_to_betaij 309s Found explicit loop category alias: c for cell 309s Target id: _refln.f_meas_su 309s Target id: _cell_measurement_refln.hkl 309s Found explicit loop category alias: c for cell_measurement_refln 309s Target id: _cell.vector_b 309s Target id: _model_site.radius_contact 309s Found explicit loop category alias: m for model_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_type 309s Target id: _refine_ls.r_factor_all 309s Target id: _display_colour.rgb 309s Found explicit loop category alias: c for display_colour 309s Target id: _exptl_crystal.f_000 309s Target id: _atom_sites_cartn_transform.mat_11 309s Target id: _cell.reciprocal_length_a 309s Target id: _space_group_symop.r 309s Target id: _atom_site_aniso.type_symbol 309s Target id: _refln.f_squared_meas 309s Target id: _cell.reciprocal_angle_beta 309s Found explicit loop category alias: c for cell 309s Target id: _model_site.type_symbol 309s Target id: _geom_hbond.distance_ha 309s Found explicit loop category alias: g for geom_hbond 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _atom_sites_cartn_transform.mat_23 309s Target id: _exptl_crystal_face.hkl 309s Found explicit loop category alias: f for exptl_crystal_face 309s Target id: _atom_sites_cartn_transform.mat_12 309s Target id: _cell.reciprocal_angle_alpha 309s Found explicit loop category alias: c for cell 309s Target id: _atom_type_scat.dispersion_real 309s Found explicit loop category alias: q for atom_type_scat 309s Target id: _diffrn_standard_refln.hkl 309s Found explicit loop category alias: d for diffrn_standard_refln 309s Target id: _model_site.adp_eigen_system 309s Target id: atom_type 309s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 309s typelist = list() 309s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_atom_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range1 = range(len(ciffile[__pycitems[0]])) 309s for __pi1 in __loop_range1: 309s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 309s if type not in typelist: 309s typelist = drel_runtime.aug_append(typelist,type) 309s 309s 309s 309s for type in copy(typelist): 309s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 309s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 309s 309s 309s 309s Target id: _atom_sites_cartn_transform.vector 309s Target id: _atom_type.number_in_cell 309s Found explicit loop category alias: t for atom_type 309s Target id: _model_site.fract_xyz 309s Found explicit loop category alias: m for model_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_site 309s Target id: _cell.reciprocal_vector_c 309s Found explicit loop category alias: c for cell 309s Target id: _atom_site.tensor_beta 309s Found explicit loop category alias: a for atom_site 309s Target id: _atom_type_scat.cromer_mann_coeffs 309s Found explicit loop category alias: t for atom_type_scat 309s Target id: _atom_site_aniso.matrix_b 309s Found explicit loop category alias: a for atom_site_aniso 309s Target id: _refine_ls.f_calc_precision 309s Target id: _refln.a_meas 309s Target id: _refln.hkl 309s Found explicit loop category alias: r for refln 309s Target id: _atom_sites_cartn_transform.mat_21 309s Target id: _atom_type.key 309s Target id: _atom_site.site_symmetry_multiplicity 309s Found explicit loop category alias: a for atom_site 309s Target id: _diffrn_reflns.limit_min 309s Found explicit loop category alias: t for diffrn_reflns 309s Target id: _cell.reciprocal_metric_tensor 309s Found explicit loop category alias: c for cell 309s Target id: _exptl_crystal.colour 309s Target id: _cell.vector_a 309s Target id: _diffrn_reflns_transf_matrix.tij 309s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 309s Target id: _refln.f_complex 309s Found explicit loop category alias: r for refln 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_type_scat 309s Target id: _space_group.multiplicity 309s Target id: _refln.f_calc 309s Target id: _refln.f_meas 309s Target id: _cell.reciprocal_length_b 309s Target id: model_site 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_type 309s Found category used as item tag: subscribing 309s Set sub_subject to atom_type 309s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 309s atomlist = list() 309s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_atom_site.label'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range1 = range(len(ciffile[__pycitems[0]])) 309s for __pi1 in __loop_range1: 309s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 309s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 309s 309s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 309s 309s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 309s 309s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 309s 309s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 309s 309s 309s molelist = list() 309s dmin = ciffile['_geom.bond_distance_min'] 309s m = 0 309s n = 0 309s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 309s if m1!=0: 309s continue 309s 309s m = drel_runtime.aug_add(m,1) 309s 309s n = drel_runtime.aug_add(n,1) 309s 309s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 309s 309s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 309s 309s while True: 309s connect = "no" 309s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 309s if m2!=m: 309s continue 309s 309s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 309s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 309s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 309s print('names in cat = %s' % repr(__pyallitems)) 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('names in cat -> %s' % repr(__pycitems)) 309s if len(__pycitems)==0: 309s __pydummy = ciffile['_space_group_symop.id'] 309s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 309s print('After category creation, names in cat ->' + repr(__pycitems)) 309s 309s __loop_range2 = range(len(ciffile[__pycitems[0]])) 309s for ns in __loop_range2: 309s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 309s bxyz,tran = Closest( axyz,a2,ciffile) 309s 309s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 309s 309s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 309s 309s if d>dmin and d 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 }"] 309s 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 }'] 309s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 309s def Symop (n,t,ciffile): 309s d = drel_runtime.drel_add(t,5) 309s 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])) 309s 309s 309s return Symop 309s 309s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 309s def Closest (v,w,ciffile): 309s d = numpy.subtract(v,w) 309s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 309s 309s Closest = list( [drel_runtime.drel_add(v,t),t]) 309s 309s 309s return Closest 309s 309s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 309s def SymLat (s,ciffile): 309s if s[0]==' ': 309s v = StarList([5,5,5]) 309s 309s else: 309s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 309s 309s SymLat = numpy.subtract(v,5) 309s 309s 309s return SymLat 309s 309s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 309s def SymKey (s,ciffile): 309s if s=='.': 309s n = 1 309s 309s else: 309s n = int( s[0]) 309s 309s SymKey = n 309s 309s 309s return SymKey 309s 309s Set sub_subject to space_group_symop 309s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 309s def SymEquiv (c,x,ciffile): 309s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 309s 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)) 309s 309s 309s return SymEquiv 309s 309s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 309s def AtomType (s,ciffile): 309s m = len( s) 309s n = 1 309s 309s if m>1 and s[1] not in '0123456789': 309s n = 2 309s 309s 309s if m>2 and s[2] in '+-': 309s n = 3 309s 309s 309s if m>3 and s[3] in '+-': 309s n = 4 309s 309s 309s AtomType = s[0:n] 309s 309s 309s return AtomType 309s 309s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 309s def SeitzFromJones (j,ciffile): 309s joneschrs = "123456xyz/,+- " 309s 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') 309s 309s axis = 0 309s 309s sign = 1 309s 309s inum = 0 309s 309s for i in range(0,numpy.subtract(len( j),1)+1,1): 309s c = j[i] 309s if c not in joneschrs: 309s print( 'illegal char in symmetry xyz') 309s 309s 309s if c==' ': 309s continue 309s 309s 309s if c==',': 309s axis = drel_runtime.aug_add(axis,1) 309s inum = 0 309s 309s sign = 1 309s 309s 309s elif c=='+': 309s sign = drel_runtime.drel_dot(+1,1) 309s 309s elif c=='-': 309s sign = drel_runtime.drel_dot(-1,1) 309s 309s elif c=='x': 309s s[axis,0] = sign 309s 309s elif c=='y': 309s s[axis,1] = sign 309s 309s elif c=='z': 309s s[axis,2] = sign 309s 309s else: 309s if inum==0: 309s m = int( c) 309s 309s if inum==1 and c!='/': 309s print( 'illegal num in symmetry xyz') 309s 309s 309s if inum==2: 309s n = int( c) 309s if n==5: 309s print( 'illegal translation in symmetry xyz') 309s 309s 309s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 309s 309s sign = 1 309s 309s 309s 309s inum = drel_runtime.aug_add(inum,1) 309s 309s 309s 309s 309s 309s SeitzFromJones = s 309s 309s 309s return SeitzFromJones 309s 309s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 309s All recursive calls will set allow_defaults to False 309s Recursion watch: call stack: ['_refln.F_calc'] 309s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 309s Executing function for _refln.f_calc: 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 309s Aliases for _refln.f_complex: [] 309s Executing function for _refln.f_complex: 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 309s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 309s Executing function for _refln.hkl: 309s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 309s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 309s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 309s Function passed variables 0 0 3 309s Function passed variables 0 1 1 309s Function passed variables 1 1 1 309s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 309s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 309s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 309s 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']} 309s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 309s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 309s Executing function for _refln.form_factor_table: 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 309s 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'])] 309s Executing function for _refln.sin_theta_over_lambda: 309s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 309s Function passed variables array([0, 0, 3]) 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 309s Aliases for _cell.reciprocal_metric_tensor: [] 309s Executing function for _cell.reciprocal_metric_tensor: 309s 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'] 309s Aliases for _cell.reciprocal_vector_a: [] 309s Executing function for _cell.reciprocal_vector_a: 309s 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'] 309s Aliases for _cell.vector_b: [] 309s Executing function for _cell.vector_b: 309s 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'] 309s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 309s Executing function for _cell.orthogonal_matrix: 309s _cell.length_a: is_value False provide_value True value '11.520(12)' 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s Multiply 11.52 and 0.9998942911478927 309s 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'] 309s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 309s Executing function for _cell.reciprocal_angle_gamma: 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s Multiply 6.123233995736766e-17 and -0.014539825647274367 309s _cell.angle_gamma: is_value False provide_value True value '90.00000' 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s Multiply 1.0 and 0.9998942911478927 309s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 309s Multiply 11.518782234023725 and 1.0 309s _cell.length_a: is_value False provide_value True value '11.520(12)' 309s Multiply -1 and 11.52 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s Multiply -11.52 and 0.9998942911478927 309s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 309s Multiply -11.518782234023725 and -1.6081226496766364e-16 309s _cell.length_b: is_value False provide_value True value '11.210(11)' 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s Multiply 11.21 and 1.0 309s _cell.length_a: is_value False provide_value True value '11.520(12)' 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s Multiply 11.52 and -0.014539825647274367 309s _cell.length_b: is_value False provide_value True value '11.210(11)' 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s Multiply 11.21 and 6.123233995736766e-17 309s _cell.length_c: is_value False provide_value True value '4.920(5)' 309s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 309s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 309s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 309s 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'] 309s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 309s Executing function for _cell.vector_c: 309s _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]] 309s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 309s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 309s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 309s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 309s _cell.volume: is_value False provide_value True value '635.3' 309s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 309s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 309s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 309s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 309s 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'] 309s Aliases for _cell.reciprocal_vector_b: [] 309s Executing function for _cell.reciprocal_vector_b: 309s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 309s 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'] 309s Aliases for _cell.vector_a: [] 309s Executing function for _cell.vector_a: 309s _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]] 309s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 309s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 309s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 309s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 309s _cell.volume: is_value False provide_value True value '635.3' 309s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 309s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 309s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 309s 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'] 309s Aliases for _cell.reciprocal_vector_c: [] 309s Executing function for _cell.reciprocal_vector_c: 309s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 309s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 309s _cell.volume: is_value False provide_value True value '635.3' 309s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 309s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 309s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 309s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 309s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 309s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 309s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 309s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 309s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 309s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 309s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 309s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 309s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 309s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 309s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 309s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 309s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 309s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 309s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 309s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 309s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 309s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 309s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 309s Function passed variables array([0, 1, 1]) 309s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 309s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 309s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 309s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 309s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 309s Function passed variables array([1, 1, 1]) 309s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 309s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 309s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 309s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 309s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 309s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.f_meas'] 309s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 309s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 309s 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']} 309s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 309s Function passed variables 0.30490917676688184 309s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 309s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number'] 309s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 309s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 309s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 309s Derivation of _diffrn_radiation.probe failed, None returned 309s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 309s Derivation of _refln.form_factor_table failed, None returned 309s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 309s Derivation of _refln.f_complex failed, None returned 309s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 309s All recursive calls will set allow_defaults to True 309s Recursion watch: call stack: ['_refln.F_calc'] 309s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 309s Executing function for _refln.f_calc: 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 309s Aliases for _refln.f_complex: [] 309s Executing function for _refln.f_complex: 309s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 309s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 309s Executing function for _refln.form_factor_table: 309s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 309s Function passed variables 0.30490917676688184 309s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 309s names in cat -> ['_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.oxidation_number'] 309s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 309s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 309s Set _diffrn_radiation.probe to derived value 'x-ray' 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 309s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 309s Executing function for _atom_type_scat.cromer_mann_coeffs: 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_c: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s 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']} 309s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_a1: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s 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']} 309s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_b1: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s 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']} 309s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_a2: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s 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']} 309s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_b2: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s 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']} 309s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_a3: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s 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']} 309s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_b3: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s 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']} 309s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_a4: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s 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']} 309s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 309s 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'] 309s Aliases for _atom_type_scat.cromer_mann_b4: [] 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 309s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s 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']} 309s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 309s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 309s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 309s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 309s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _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]] 309s 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']} 309s 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]] 309s Multiply -1 and 13.2771 309s Multiply -13.2771 and 0.30490917676688184 309s Multiply -4.048309630851567 and 0.30490917676688184 309s Multiply 3.0485 and 0.29101898981592705 309s Multiply -1 and 5.7011 309s Multiply -5.7011 and 0.30490917676688184 309s Multiply -1.7383177076656702 and 0.30490917676688184 309s Multiply 2.2868 and 0.588587887901539 309s Multiply -1 and 0.3239 309s Multiply -0.3239 and 0.30490917676688184 309s Multiply -0.09876008235479304 and 0.30490917676688184 309s Multiply 1.5463 and 0.9703360197013864 309s Multiply -1 and 32.9089 309s Multiply -32.9089 and 0.30490917676688184 309s Multiply -10.034225607303638 and 0.30490917676688184 309s Multiply 0.867 and 0.04690985632547541 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 20.8439 309s Multiply -20.8439 and 0.30490917676688184 309s Multiply -6.355496389611209 and 0.30490917676688184 309s Multiply 2.31 and 0.1440133648720739 309s Multiply -1 and 10.2075 309s Multiply -10.2075 and 0.30490917676688184 309s Multiply -3.112360421847946 and 0.30490917676688184 309s Multiply 1.02 and 0.3871328922666993 309s Multiply -1 and 0.5687 309s Multiply -0.5687 and 0.30490917676688184 309s Multiply -0.1734018488273257 and 0.30490917676688184 309s Multiply 1.5886 and 0.9485015883890924 309s Multiply -1 and 51.6512 309s Multiply -51.6512 and 0.30490917676688184 309s Multiply -15.748924871021568 and 0.30490917676688184 309s Multiply 0.865 and 0.00821337203135163 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 10.5109 309s Multiply -10.5109 and 0.30490917676688184 309s Multiply -3.2048698660790182 and 0.30490917676688184 309s Multiply 0.493002 and 0.3763656132000125 309s Multiply -1 and 26.1257 309s Multiply -26.1257 and 0.30490917676688184 309s Multiply -7.965965679458525 and 0.30490917676688184 309s Multiply 0.322912 and 0.0881340756126474 309s Multiply -1 and 3.14236 309s Multiply -3.14236 and 0.30490917676688184 309s Multiply -0.9581344007051789 and 0.30490917676688184 309s Multiply 0.140191 and 0.7466610304373589 309s Multiply -1 and 57.7997 309s Multiply -57.7997 and 0.30490917676688184 309s Multiply -17.62365894437274 and 0.30490917676688184 309s Multiply 0.04081 and 0.004637335421289795 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Function passed variables 0.11099266814183358 309s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 309s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2'] 309s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 13.2771 309s Multiply -13.2771 and 0.11099266814183358 309s Multiply -1.4736607541859386 and 0.11099266814183358 309s Multiply 3.0485 and 0.8491108472655889 309s Multiply -1 and 5.7011 309s Multiply -5.7011 and 0.11099266814183358 309s Multiply -0.6327803003434074 and 0.11099266814183358 309s Multiply 2.2868 and 0.9321756896230838 309s Multiply -1 and 0.3239 309s Multiply -0.3239 and 0.11099266814183358 309s Multiply -0.035950525211139894 and 0.11099266814183358 309s Multiply 1.5463 and 0.9960177057338953 309s Multiply -1 and 32.9089 309s Multiply -32.9089 and 0.11099266814183358 309s Multiply -3.6526466166127873 and 0.11099266814183358 309s Multiply 0.867 and 0.6666987436723893 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 20.8439 309s Multiply -20.8439 and 0.11099266814183358 309s Multiply -2.313520075481565 and 0.11099266814183358 309s Multiply 2.31 and 0.7735354603668174 309s Multiply -1 and 10.2075 309s Multiply -10.2075 and 0.11099266814183358 309s Multiply -1.1329576600577662 and 0.11099266814183358 309s Multiply 1.02 and 0.8818352837078964 309s Multiply -1 and 0.5687 309s Multiply -0.5687 and 0.11099266814183358 309s Multiply -0.06312153037226076 and 0.11099266814183358 309s Multiply 1.5886 and 0.9930184579202513 309s Multiply -1 and 51.6512 309s Multiply -51.6512 and 0.11099266814183358 309s Multiply -5.732904500727475 and 0.11099266814183358 309s Multiply 0.865 and 0.5292415332474727 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 10.5109 309s Multiply -10.5109 and 0.11099266814183358 309s Multiply -1.1666328355719984 and 0.11099266814183358 309s Multiply 0.493002 and 0.8785454022227172 309s Multiply -1 and 26.1257 309s Multiply -26.1257 and 0.11099266814183358 309s Multiply -2.8997611500731013 and 0.11099266814183358 309s Multiply 0.322912 and 0.7248052890535747 309s Multiply -1 and 3.14236 309s Multiply -3.14236 and 0.11099266814183358 309s Multiply -0.34877892066217214 and 0.11099266814183358 309s Multiply 0.140191 and 0.9620278265607721 309s Multiply -1 and 57.7997 309s Multiply -57.7997 and 0.11099266814183358 309s Multiply -6.4153429207975385 and 0.11099266814183358 309s Multiply 0.04081 and 0.49063440175116674 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Function passed variables 0.11971570659257974 309s names in cat = {'_atom_type.radius_contact', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.dispersion_source', '_atom_type.analytical_mass_percent', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type.key', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2', '_atom_type.atomic_number', '_atom_type_scat.versus_stol_list', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.dispersion', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type.description', '_atom_type.electron_count'} 309s names in cat -> ['_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_b2'] 309s _atom_type_scat.Cromer_Mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 13.2771 309s Multiply -13.2771 and 0.11971570659257974 309s Multiply -1.5894774080003407 and 0.11971570659257974 309s Multiply 3.0485 and 0.8267231443789187 309s Multiply -1 and 5.7011 309s Multiply -5.7011 and 0.11971570659257974 309s Multiply -0.6825112148549564 and 0.11971570659257974 309s Multiply 2.2868 and 0.9215416430914565 309s Multiply -1 and 0.3239 309s Multiply -0.3239 and 0.11971570659257974 309s Multiply -0.03877591736533658 and 0.11971570659257974 309s Multiply 1.5463 and 0.9953686714839597 309s Multiply -1 and 32.9089 309s Multiply -32.9089 and 0.11971570659257974 309s Multiply -3.9397122166845477 and 0.11971570659257974 309s Multiply 0.867 and 0.6239747152965281 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 20.8439 309s Multiply -20.8439 and 0.11971570659257974 309s Multiply -2.495342216645073 and 0.11971570659257974 309s Multiply 2.31 and 0.7417584286682923 309s Multiply -1 and 10.2075 309s Multiply -10.2075 and 0.11971570659257974 309s Multiply -1.2219980750437576 and 0.11971570659257974 309s Multiply 1.02 and 0.8639050923674326 309s Multiply -1 and 0.5687 309s Multiply -0.5687 and 0.11971570659257974 309s Multiply -0.0680823223392001 and 0.11971570659257974 309s Multiply 1.5886 and 0.9918826021322389 309s Multiply -1 and 51.6512 309s Multiply -51.6512 and 0.11971570659257974 309s Multiply -6.183459904354655 and 0.11971570659257974 309s Multiply 0.865 and 0.4769911834315142 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 309s _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]] 309s Multiply -1 and 10.5109 309s Multiply -10.5109 and 0.11971570659257974 309s Multiply -1.2583198204239463 and 0.11971570659257974 309s Multiply 0.493002 and 0.8601567435315477 309s Multiply -1 and 26.1257 309s Multiply -26.1257 and 0.11971570659257974 309s Multiply -3.1276566357257605 and 0.11971570659257974 309s Multiply 0.322912 and 0.6876814038335244 309s Multiply -1 and 3.14236 309s Multiply -3.14236 and 0.11971570659257974 309s Multiply -0.37618984776825887 and 0.11971570659257974 309s Multiply 0.140191 and 0.9559632257698577 309s Multiply -1 and 57.7997 309s Multiply -57.7997 and 0.11971570659257974 309s Multiply -6.919531926339132 and 0.11971570659257974 309s Multiply 0.04081 and 0.43675772011205416 309s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s Adding _refln.form_factor_table, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.hkl', '_refln.f_meas'] 309s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 309s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 309s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 309s 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']} 309s Set _refln.form_factor_table to derived value [{'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)}, {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)}, {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)}] 309s Function passed variables array([0, 0, 3]) {'o': np.float64(4.025055605205535), 'c': np.float64(2.457040613088555), 'h': np.float64(0.3219109568396504)} 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 309s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13'] 309s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 309s 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'])] 309s Executing function for _atom_site.site_symmetry_multiplicity: 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 309s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 309s Executing function for _atom_site.fract_xyz: 309s _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)'] 309s _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)'] 309s _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)'] 309s Function passed variables 0.5505 0.6374 0.1605 309s Function passed variables 0.4009 0.5162 0.229 309s Function passed variables 0.2501 0.5707 0.6014 309s Function passed variables 0.417 0.693 0.4954 309s Function passed variables 0.3145 0.6704 0.6425 309s Function passed variables 0.2789 0.7488 0.8378 309s Function passed variables 0.3417 0.8529 0.8859 309s Function passed variables 0.4445 0.8778 0.7425 309s Function passed variables 0.4797 0.7975 0.5487 309s Function passed variables 0.4549 0.6092 0.2873 309s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 309s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s 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']} 309s 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]] 309s Function passed variables [0.5505, 0.6374, 0.1605] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.operation_xyz'] 309s _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'] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 309s Aliases for _space_group_symop.r: [] 309s Executing function for _space_group_symop.r: 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 309s Aliases for _space_group_symop.seitz_matrix: [] 309s Executing function for _space_group_symop.seitz_matrix: 309s _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'] 309s Function passed variables '+x,+y,+z' 309s Multiply 1 and 1 309s Multiply 1 and 1 309s Multiply 1 and 1 309s Function passed variables '1/2-x,1/2+y,-z' 309s Multiply 1 and 1 309s Multiply -1 and 1 309s Multiply 1 and 1 309s Multiply 1 and 1 309s Multiply -1 and 1 309s Function passed variables '-x,-y,-z' 309s Multiply -1 and 1 309s Multiply -1 and 1 309s Multiply -1 and 1 309s Function passed variables '1/2+x,1/2-y,+z' 309s Multiply 1 and 1 309s Multiply 1 and 1 309s Multiply 1 and 1 309s Multiply -1 and 1 309s Multiply 1 and 1 309s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 309s _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'] 309s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 309s 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']} 309s 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]]] 309s 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]] 309s 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]] 309s 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]] 309s 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]] 309s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 309s _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]]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s 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']} 309s 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]]] 309s 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] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 309s Aliases for _space_group_symop.t: [] 309s Executing function for _space_group_symop.t: 309s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 309s Function passed variables array([[1., 0., 0., 0.], 309s [0., 1., 0., 0.], 309s [0., 0., 1., 0.], 309s [0., 0., 0., 1.]]) 309s Function passed variables array([[-1. , 0. , 0. , 0.5], 309s [ 0. , 1. , 0. , 0.5], 309s [ 0. , 0. , -1. , 0. ], 309s [ 0. , 0. , 0. , 1. ]]) 309s Function passed variables array([[-1., 0., 0., 0.], 309s [ 0., -1., 0., 0.], 309s [ 0., 0., -1., 0.], 309s [ 0., 0., 0., 1.]]) 309s Function passed variables array([[ 1. , 0. , 0. , 0.5], 309s [ 0. , -1. , 0. , 0.5], 309s [ 0. , 0. , 1. , 0. ], 309s [ 0. , 0. , 0. , 1. ]]) 309s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 309s _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]]] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s 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']} 309s 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]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 309s Aliases for _space_group.multiplicity: [] 309s Executing function for _space_group.multiplicity: 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Set _space_group.multiplicity to derived value 4 309s Function passed variables [0.4009, 0.5162, 0.229] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.2501, 0.5707, 0.6014] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.417, 0.693, 0.4954] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.3145, 0.6704, 0.6425] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.2789, 0.7488, 0.8378] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.3417, 0.8529, 0.8859] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.4445, 0.8778, 0.7425] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.4797, 0.7975, 0.5487] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables [0.4549, 0.6092, 0.2873] 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z'] 309s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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] 309s 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']} 309s 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] 309s _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'] 309s Multiply 4.0 and 1.0 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 309s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 309s Executing function for _atom_site.type_symbol: 309s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s Function passed variables 'o1' 309s Function passed variables 'o2' 309s Function passed variables 'o3' 309s Function passed variables 'c1' 309s Function passed variables 'c2' 309s Function passed variables 'c3' 309s Function passed variables 'c4' 309s Function passed variables 'c5' 309s Function passed variables 'c6' 309s Function passed variables 'c7' 309s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 309s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s 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']} 309s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s 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]] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 309s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 309s Executing function for _atom_type_scat.dispersion: 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s Function passed variables 0.047 0.032 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 309s Aliases for _reflns.apply_dispersion_to_fcalc: [] 309s **Tried pullbacks, obtained for reflns {} 309s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 309s Function passed variables 0.017 0.009 309s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 309s Function passed variables 0.0 0.0 309s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 309s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_real', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b1'] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 309s Turning [2.2868, 1.02, 0.322912] into string 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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']} 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 309s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 309s Executing function for _atom_site.tensor_beta: 309s _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)'] 309s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 309s Function passed variables 'o1' 'uani' 0.035 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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)'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 309s Aliases for _atom_site_aniso.matrix_u: [] 309s Executing function for _atom_site_aniso.matrix_u: 309s _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)'] 309s _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)'] 309s _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)'] 309s _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)'] 309s _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)'] 309s _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)'] 309s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 309s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 309s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 309s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 309s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 309s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 309s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 309s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 309s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 309s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 309s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.label', '_atom_site_aniso.u_12', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_13'] 309s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s 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']} 309s 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]]] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 309s Aliases for _cell.convert_uij_to_betaij: [] 309s Executing function for _cell.convert_uij_to_betaij: 309s Multiply 1.4142 and 3.141592653589793 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 309s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 309s Executing function for _cell.reciprocal_length_a: 309s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 309s Set _cell.reciprocal_length_a to derived value np.float64(0.08681441838501497) 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 309s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 309s Executing function for _cell.reciprocal_length_b: 309s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 309s Set _cell.reciprocal_length_b to derived value np.float64(0.08920574309994762) 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 309s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 309s Executing function for _cell.reciprocal_length_c: 309s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 309s Set _cell.reciprocal_length_c to derived value np.float64(0.20327278451125458) 309s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 309s [0. , 0.08920574, 0. ], 309s [0. , 0. , 0.20327278]]) 309s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Multiply matrix([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 309s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 309s [-0.00317061, 0.01307879, -0.00277429], 309s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'o2' 'uiso' 0.033 None 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 309s Aliases for _cell.convert_uiso_to_uij: [] 309s Executing function for _cell.convert_uiso_to_uij: 309s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 309s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 309s Executing function for _cell.reciprocal_angle_beta: 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s _cell.angle_gamma: is_value False provide_value True value '90.00000' 309s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s _cell.angle_gamma: is_value False provide_value True value '90.00000' 309s Multiply 1.0 and 1.0 309s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 309s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 309s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 309s Executing function for _cell.reciprocal_angle_alpha: 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s _cell.angle_gamma: is_value False provide_value True value '90.00000' 309s Multiply -0.014539825647274367 and 6.123233995736766e-17 309s _cell.angle_alpha: is_value False provide_value True value '90.00000' 309s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 309s _cell.angle_gamma: is_value False provide_value True value '90.00000' 309s Multiply 0.9998942911478927 and 1.0 309s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 309s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 309s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 309s 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]] 309s 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]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 309s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 309s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 309s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 309s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 309s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'o3' 'uani' 0.043 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 309s [-0.003, 0.033, -0.007], 309s [ 0.018, -0.007, 0.064]]) 309s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 309s [-0.00118898, 0.01307879, -0.00277429], 309s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c1' 'uani' 0.029 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 309s [ 0. , 0.036, -0.004], 309s [ 0.005, -0.004, 0.023]]) 309s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 309s [ 0. , 0.01426777, -0.00158531], 309s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c2' 'uani' 0.031 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 309s [ 0.003, 0.032, -0.007], 309s [ 0.003, -0.007, 0.035]]) 309s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 309s [ 0.00118898, 0.01268246, -0.00277429], 309s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c3' 'uani' 0.04 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 309s [ 0.011, 0.041, -0.01 ], 309s [ 0.003, -0.01 , 0.035]]) 309s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 309s [ 0.0043596 , 0.0162494 , -0.00396327], 309s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c4' 'uani' 0.045 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 309s [ 0.014, 0.034, -0.01 ], 309s [-0.006, -0.01 , 0.045]]) 309s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 309s [ 0.00554858, 0.01347511, -0.00396327], 309s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c5' 'uani' 0.045 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 309s [ 0.011, 0.042, -0.01 ], 309s [-0.002, -0.01 , 0.035]]) 309s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 309s [ 0.0043596 , 0.01664573, -0.00396327], 309s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c6' 'uani' 0.038 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 309s [ 0.003, 0.026, -0.005], 309s [-0.002, -0.005, 0.044]]) 309s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 309s [ 0.00118898, 0.0103045 , -0.00198163], 309s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Function passed variables 'c7' 'uani' 0.029 None 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_23_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_33', '_atom_site_aniso.B_12', '_atom_site_aniso.U_12', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_13', '_atom_site_aniso.B_33', '_atom_site_aniso.U_11', '_atom_site_aniso.ratio', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_23', '_atom_site_aniso.B_22', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.type_symbol'} 309s names in cat -> ['_atom_site_aniso.matrix_U', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_23', '_atom_site_aniso.U_22', '_atom_site_aniso.label'] 309s _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]]] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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]]] 309s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 309s Multiply array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 309s [ 0.005, 0.028, -0.002], 309s [ 0.006, -0.002, 0.031]]) 309s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 309s [ 0.00198163, 0.01109715, -0.00079265], 309s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 309s [0. , 0.39632687, 0. ], 309s [0. , 0. , 0.90310853]]) 309s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.occupancy', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.adp_type', '_atom_site.fract_xyz', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.site_symmetry_multiplicity'] 309s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s 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']} 309s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 309s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 309s Aliases for _space_group_symop.rt: [] 309s Executing function for _space_group_symop.rt: 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Function passed variables array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Function passed variables array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Function passed variables array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Function passed variables array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.t', '_space_group_symop.r'] 309s _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]]] 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s 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']} 309s 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]]] 309s 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]] 309s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 309s Multiply 6.283185307179586 and 0.48150000000000004 309s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 309s Multiply 6.283185307179586 and -0.48150000000000004 309s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 309s Multiply 6.283185307179586 and -0.48150000000000004 309s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7293225873621942 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 309s Multiply 6.283185307179586 and 0.48150000000000004 309s Multiply np.complex128(11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 309s Multiply 6.283185307179586 and 0.687 309s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 309s Multiply 6.283185307179586 and -0.687 309s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 309s Multiply 6.283185307179586 and -0.687 309s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.7848719563443401 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 309s Multiply 6.283185307179586 and 0.687 309s Multiply np.complex128(12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.072055605205534+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 309s Multiply 6.283185307179586 and 1.8042000000000002 309s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 309s Multiply 6.283185307179586 and -1.8042000000000002 309s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 309s Multiply 6.283185307179586 and -1.8042000000000002 309s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 309s Multiply np.complex128(16.288222420822137+0.128j) and 0.6251344797852849 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 309s Multiply 6.283185307179586 and 1.8042000000000002 309s Multiply np.complex128(10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 309s Multiply 6.283185307179586 and 1.4862 309s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 309s Multiply 6.283185307179586 and -1.4862 309s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 309s Multiply 6.283185307179586 and -1.4862 309s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.8446522821729963 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 309s Multiply 6.283185307179586 and 1.4862 309s Multiply np.complex128(8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 309s Multiply 6.283185307179586 and 1.9274999999999998 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 309s Multiply 6.283185307179586 and -1.9274999999999998 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 309s Multiply 6.283185307179586 and -1.9274999999999998 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 309s Multiply 6.283185307179586 and 1.9274999999999998 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 309s Multiply 6.283185307179586 and 2.5134 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 309s Multiply 6.283185307179586 and -2.5134 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 309s Multiply 6.283185307179586 and -2.5134 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 309s Multiply 6.283185307179586 and 2.5134 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 309s Multiply 6.283185307179586 and 2.6577 309s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 309s Multiply 6.283185307179586 and -2.6577 309s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 309s Multiply 6.283185307179586 and -2.6577 309s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7186936942823524 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 309s Multiply 6.283185307179586 and 2.6577 309s Multiply np.complex128(7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 309s Multiply 6.283185307179586 and 2.2275 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 309s Multiply 6.283185307179586 and -2.2275 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 309s Multiply 6.283185307179586 and -2.2275 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7734335061305292 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 309s Multiply 6.283185307179586 and 2.2275 309s Multiply np.complex128(7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 309s Multiply 6.283185307179586 and 1.6461 309s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 309s Multiply 6.283185307179586 and -1.6461 309s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 309s Multiply 6.283185307179586 and -1.6461 309s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7239886357083922 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 309s Multiply 6.283185307179586 and 1.6461 309s Multiply np.complex128(7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(2.474040613088555+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 309s Multiply 6.283185307179586 and 0.8619 309s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 309s Multiply 6.283185307179586 and -0.8619 309s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 309s Multiply 6.283185307179586 and -0.8619 309s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 309s Multiply -1 and array([0, 0, 3]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 309s Multiply np.complex128(9.89616245235422+0.036j) and 0.7964795718997826 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 309s Multiply 6.283185307179586 and 0.8619 309s Multiply np.complex128(7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables array([0, 1, 1]) {'o': np.float64(7.089183774059499), 'c': np.float64(4.937241951340578), 'h': np.float64(0.8251013988543182)} 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 309s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity'] 309s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 309s Multiply 6.283185307179586 and 0.7978999999999999 309s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 309s Multiply 6.283185307179586 and 0.9769 309s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9653702972323704 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 309s Multiply 6.283185307179586 and -0.7978999999999999 309s Multiply np.complex128(27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9557437397415288 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 309s Multiply 6.283185307179586 and 0.023100000000000037 309s Multiply np.complex128(27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 309s Multiply 6.283185307179586 and 0.7452 309s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 309s Multiply 6.283185307179586 and 0.7872 309s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 309s Multiply 6.283185307179586 and -0.7452 309s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9684112470278164 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 309s Multiply 6.283185307179586 and 0.21280000000000002 309s Multiply np.complex128(27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(7.136183774059499+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 309s Multiply 6.283185307179586 and 1.1721 309s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 309s Multiply 6.283185307179586 and 0.46929999999999994 309s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9489765141100168 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 309s Multiply 6.283185307179586 and -1.1721 309s Multiply np.complex128(27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 309s Multiply np.complex128(28.544735096237996+0.128j) and 0.9395134334696358 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 309s Multiply 6.283185307179586 and 0.5307000000000001 309s Multiply np.complex128(26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 309s Multiply 6.283185307179586 and 1.1884 309s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 309s Multiply 6.283185307179586 and 0.6976 309s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9786803411779742 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 309s Multiply 6.283185307179586 and -1.1884 309s Multiply np.complex128(19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9730916341856838 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 309s Multiply 6.283185307179586 and 0.30240000000000006 309s Multiply np.complex128(19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 309s Multiply 6.283185307179586 and 1.3129 309s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 309s Multiply 6.283185307179586 and 0.5278999999999999 309s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9718424185580988 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 309s Multiply 6.283185307179586 and -1.3129 309s Multiply np.complex128(19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9621513218451488 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 309s Multiply 6.283185307179586 and 0.47209999999999996 309s Multiply np.complex128(19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 309s Multiply 6.283185307179586 and 1.5866 309s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 309s Multiply 6.283185307179586 and 0.41100000000000014 309s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.972555898138409 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 309s Multiply 6.283185307179586 and -1.5866 309s Multiply np.complex128(19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.958730971732089 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 309s Multiply 6.283185307179586 and 0.589 309s Multiply np.complex128(18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 309s Multiply 6.283185307179586 and 1.7388 309s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 309s Multiply 6.283185307179586 and 0.46699999999999997 309s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9657171901190778 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 309s Multiply 6.283185307179586 and -1.7388 309s Multiply np.complex128(19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9519894762588565 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 309s Multiply 6.283185307179586 and 0.533 309s Multiply np.complex128(18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 309s Multiply 6.283185307179586 and 1.6203 309s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 309s Multiply 6.283185307179586 and 0.6353000000000001 309s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.972403145927135 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 309s Multiply 6.283185307179586 and -1.6203 309s Multiply np.complex128(19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9585803909004582 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 309s Multiply 6.283185307179586 and 0.3647 309s Multiply np.complex128(18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 309s Multiply 6.283185307179586 and 1.3462 309s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 309s Multiply 6.283185307179586 and 0.7487999999999999 309s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9642628955422949 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 309s Multiply 6.283185307179586 and -1.3462 309s Multiply np.complex128(19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9573848446048031 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 309s Multiply 6.283185307179586 and 0.2512 309s Multiply np.complex128(18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.954241951340578+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 309s Multiply 6.283185307179586 and 0.8965 309s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 309s Multiply 6.283185307179586 and 0.8219 309s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9721451540056394 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 309s Multiply 6.283185307179586 and -0.8965 309s Multiply np.complex128(19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 309s Multiply -1 and array([0, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 309s Multiply np.complex128(19.816967805362314+0.036j) and 0.9693654859738761 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 309s Multiply 6.283185307179586 and 0.17810000000000004 309s Multiply np.complex128(19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 309s _space_group.multiplicity: is_value True provide_value True value 4 309s Function passed variables array([1, 1, 1]) {'o': np.float64(6.958571589938414), 'c': np.float64(4.798547239854071), 'h': np.float64(0.8009990954909061)} 309s names in cat = {'_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site_aniso.B_13_su', '_atom_site.description', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site.refinement_flags', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.refinement_flags_adp', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.disorder_assembly', '_atom_site.label_component_5', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site_aniso.B_12_su', '_atom_site.U_iso_or_equiv', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.label_component_1', '_atom_site.Cartn_x', '_atom_site_aniso.B_23', '_atom_site.refinement_flags_posn', '_atom_site.fract_y_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.B_iso_or_equiv', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22', '_atom_site.constraints', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.fract_z_su', '_atom_site.U_iso_or_equiv_su', '_atom_site.refinement_flags_occupancy', '_atom_site.Cartn_y_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site_aniso.B_22_su', '_atom_site.Cartn_z_su', '_atom_site_aniso.B_13'} 309s names in cat -> ['_atom_site.label', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.fract_z', '_atom_site_aniso.matrix_U', '_atom_site.adp_type', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.fract_y', '_atom_site_aniso.U_23', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity'] 309s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 309s Multiply 6.283185307179586 and 1.3484 309s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 309s Multiply 6.283185307179586 and 0.9264 309s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9522238003557777 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 309s Multiply 6.283185307179586 and -1.3484 309s Multiply np.complex128(26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 309s [-0.00122291, 0.00518347, -0.00250548], 309s [ 0.00592163, -0.00250548, 0.03507102]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9381280943508415 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 309s Multiply 6.283185307179586 and 1.0736 309s Multiply np.complex128(26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 309s Multiply 6.283185307179586 and 1.1461000000000001 309s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 309s Multiply 6.283185307179586 and 0.8863 309s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 309s Multiply 6.283185307179586 and -1.1461000000000001 309s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 309s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 309s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9633466116313109 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 309s Multiply 6.283185307179586 and 1.1137000000000001 309s Multiply np.complex128(26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(7.0055715899384134+0.032j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 309s Multiply 6.283185307179586 and 1.4222000000000001 309s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 309s Multiply 6.283185307179586 and 0.7192 309s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9334169705230049 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 309s Multiply 6.283185307179586 and -1.4222000000000001 309s Multiply np.complex128(26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 309s [-0.00045859, 0.00518347, -0.00250548], 309s [ 0.00626996, -0.00250548, 0.05219872]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 309s Multiply np.complex128(28.022286359753654+0.128j) and 0.9224154421721962 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 309s Multiply 6.283185307179586 and 1.2808000000000002 309s Multiply np.complex128(25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 309s Multiply 6.283185307179586 and 1.6054 309s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 309s Multiply 6.283185307179586 and 0.7806 309s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9712231909188231 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 309s Multiply 6.283185307179586 and -1.6054 309s Multiply np.complex128(18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 309s [ 0. , 0.0056547 , -0.0014317 ], 309s [ 0.00174166, -0.0014317 , 0.01875892]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.965677067624235 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 309s Multiply 6.283185307179586 and 1.2194 309s Multiply np.complex128(18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 309s Multiply 6.283185307179586 and 1.6274 309s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 309s Multiply 6.283185307179586 and 0.7133999999999999 309s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9650402414561352 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 309s Multiply 6.283185307179586 and -1.6274 309s Multiply np.complex128(18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 309s [ 0.00045859, 0.0050264 , -0.00250548], 309s [ 0.00104499, -0.00250548, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9571711735006312 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 309s Multiply 6.283185307179586 and 1.2866 309s Multiply np.complex128(18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 309s Multiply 6.283185307179586 and 1.8655 309s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 309s Multiply 6.283185307179586 and 0.6321000000000002 309s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9609561941448496 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 309s Multiply 6.283185307179586 and -1.8655 309s Multiply np.complex128(18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 309s [ 0.00168151, 0.00644007, -0.00357926], 309s [ 0.00104499, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9536891756048913 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 309s Multiply 6.283185307179586 and 1.3679 309s Multiply np.complex128(18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 309s Multiply 6.283185307179586 and 2.0805 309s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 309s Multiply 6.283185307179586 and 0.6253000000000001 309s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9574668627857501 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 309s Multiply 6.283185307179586 and -2.0805 309s Multiply np.complex128(18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 309s [ 0.0021401 , 0.00534055, -0.00357926], 309s [-0.00208999, -0.00357926, 0.03670223]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9519708993087251 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 309s Multiply 6.283185307179586 and 1.3747 309s Multiply np.complex128(18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 309s Multiply 6.283185307179586 and 2.0648 309s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 309s Multiply 6.283185307179586 and 0.6908 309s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9622950399164023 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 309s Multiply 6.283185307179586 and -2.0648 309s Multiply np.complex128(18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 309s [ 0.00168151, 0.00659715, -0.00357926], 309s [-0.00069666, -0.00357926, 0.02854618]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9550178966516092 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 309s Multiply 6.283185307179586 and 1.3092000000000001 309s Multiply np.complex128(18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 309s Multiply 6.283185307179586 and 1.8259 309s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 309s Multiply 6.283185307179586 and 0.7690999999999999 309s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9584279443757461 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 309s Multiply 6.283185307179586 and -1.8259 309s Multiply np.complex128(18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 309s [ 0.00045859, 0.00408395, -0.00178963], 309s [-0.00069666, -0.00178963, 0.03588662]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) 309s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9533386884258271 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[ 1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 309s Multiply 6.283185307179586 and 1.2309 309s Multiply np.complex128(18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 309s _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] 309s _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'] 309s Multiply 4.0 and 1.0 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 309s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 309s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 309s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 309s _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'] 309s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 309s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 309s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 309s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 309s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 309s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 309s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 309s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 309s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 309s _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]] 309s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 309s 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)] 309s Multiply 4.0 and np.complex128(4.815547239854071+0.009j) 309s names in cat = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'} 309s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix'] 309s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) 309s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[1., 0., 0.], 309s [0., 1., 0.], 309s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 309s Multiply 6.283185307179586 and 1.3514 309s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 309s [ 0.00208999, -0.00071585, 0.02528376]]) 309s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) 309s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 309s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 309s Multiply array([[-1., 0., 0.], 309s [ 0., 1., 0.], 309s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 309s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 309s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 309s Multiply 6.283185307179586 and 0.8669999999999999 309s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 309s Multiply -1 and array([1, 1, 1]) 309s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 309s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 309s [ 0., -1., 0.], 309s [ 0., 0., -1.]]) 309s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 309s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 309s [ 0.00076432, 0.0043981 , -0.00071585], 310s [ 0.00208999, -0.00071585, 0.02528376]]) 310s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 310s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 310s [ 0., -1., 0.], 310s [ 0., 0., -1.]]) 310s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 310s Multiply np.complex128(19.262188959416285+0.036j) and 0.9624501586797809 310s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 310s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 310s Multiply array([[-1., 0., 0.], 310s [ 0., -1., 0.], 310s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 310s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 310s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 310s Multiply 6.283185307179586 and -1.3514 310s Multiply np.complex128(18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 310s Multiply -1 and array([1, 1, 1]) 310s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 310s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 310s [ 0., -1., 0.], 310s [ 0., 0., 1.]]) 310s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 310s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 310s [ 0.00076432, 0.0043981 , -0.00071585], 310s [ 0.00208999, -0.00071585, 0.02528376]]) 310s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 310s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 310s [ 0., -1., 0.], 310s [ 0., 0., 1.]]) 310s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 310s Multiply np.complex128(19.262188959416285+0.036j) and 0.9626367734104639 310s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 310s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 310s Multiply array([[ 1., 0., 0.], 310s [ 0., -1., 0.], 310s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 310s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 310s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 310s Multiply 6.283185307179586 and 1.133 310s Multiply np.complex128(18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 310s _space_group.multiplicity: is_value True provide_value True value 4 310s Adding _refln.f_complex, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table', '_refln.index_h', '_refln.hkl', '_refln.f_meas'] 310s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 310s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 310s _refln.f_complex: is_value True provide_value True value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 311s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']}x 311s Set _refln.f_complex to derived value [(-24.483011935688943-0.14531513873147284j), (-32.10013070476691-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 311s Function passed variables (-24.483011935688943-0.14531513873147284j) 311s Function passed variables (-32.10013070476691-0.022105624142555236j) 311s Function passed variables (6.968572973478574+0.03567944175180271j) 311s Adding _refln.f_calc, found pre-existing names: ['_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.index_l', '_refln.form_factor_table', '_refln.index_h', '_refln.hkl', '_refln.f_complex', '_refln.f_meas'] 311s _refln.sin_theta_over_lambda: is_value True provide_value False value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 311s Turning [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] into string 311s _refln.f_calc: is_value True provide_value False value [24.483443179680258, 32.10013831623998, 6.968664313142063] 311s Turning [24.483443179680258, 32.10013831623998, 6.968664313142063] into string 311s 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']} 311s Set _refln.F_calc to derived value [24.483443179680258, 32.10013831623998, 6.968664313142063] 311s Result: [24.483443179680258, 32.10013831623998, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 311s CIF_CORE3.0.06 is a DDLm dictionary 311s Import mode All applied to following frames 311s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 311s TEMPL_ATTR1.4.08 is a DDLm dictionary 311s Import mode All applied to following frames 311s [] 311s Loopable cats:[] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{} 311s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 311s COM_VAL1.4.05 is a DDLm dictionary 311s Import mode All applied to following frames 311s [] 311s Loopable cats:[] 311s Expansion list:{} 311s Expansion cat/obj values: {} 311s Keys for categories{} 311s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 311s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 311s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 311s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 311s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 311s Doing full dictionary initialisation 311s Target id: _geom_angle.value 311s Found explicit loop category alias: a for geom_angle 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_sites_fract_transform.vector 311s Found explicit loop category alias: t for atom_sites_fract_transform 311s Target id: _atom_sites_cartn_transform.matrix 311s Target id: _geom_hbond.distance_da 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _space_group_symop.seitz_matrix 311s Target id: _geom_bond.distance 311s Found explicit loop category alias: b for geom_bond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _geom_hbond.distance_dh 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_type_scat.dispersion_imag 311s Found explicit loop category alias: q for atom_type_scat 311s Target id: geom_bond 311s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 311s dmin = ciffile['_geom.bond_distance_min'] 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for i in __loop_range1: 311s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for j in __loop_range2: 311s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 311s continue 311s 311s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 311s 311s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 311s continue 311s 311s 311s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 311s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 311s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 311s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 311s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 311s 311s 311s 311s 311s 311s 311s Target id: _cell.volume 311s Found explicit loop category alias: c for cell 311s Target id: _refln.sin_theta_over_lambda 311s Found explicit loop category alias: r for refln 311s Target id: _refln.b_calc 311s Target id: geom_angle 311s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 311s dmin = ciffile['_geom.bond_distance_min'] 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for i in __loop_range1: 311s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for j in __loop_range2: 311s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 311s continue 311s 311s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 311s 311s d1 = numpy.linalg.norm( v1) 311s 311s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 311s continue 311s 311s 311s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 311s 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range3 = range(len(ciffile[__pycitems[0]])) 311s __loop_range3 = [a for a in __loop_range3 if a > j] 311s for k in __loop_range3: 311s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 311s continue 311s 311s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 311s 311s d2 = numpy.linalg.norm( v2) 311s 311s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 311s continue 311s 311s 311s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 311s 311s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 311s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 311s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 311s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 311s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 311s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 311s 311s 311s 311s 311s 311s 311s 311s 311s Target id: _atom_sites_cartn_transform.mat_31 311s Target id: _atom_sites_fract_transform.matrix 311s Found explicit loop category alias: a for atom_sites_fract_transform 311s Target id: _refln.b_meas 311s Target id: _exptl_crystal.density_diffrn 311s Target id: _reflns_shell.d_res_limits 311s Found explicit loop category alias: s for reflns_shell 311s Target id: _refln.phase_calc 311s Target id: _cell.vector_c 311s Target id: _diffrn_refln.hkl 311s Found explicit loop category alias: a for diffrn_refln 311s Target id: _atom_site.type_symbol 311s Target id: _reflns.limit_max 311s Found explicit loop category alias: t for reflns 311s Target id: _cell.reciprocal_angle_gamma 311s Found explicit loop category alias: c for cell 311s Target id: _refine_diff.density_rms 311s Target id: _model_site.radius_bond 311s Found explicit loop category alias: m for model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s Target id: _atom_site_aniso.matrix_u 311s Found explicit loop category alias: a for atom_site_aniso 311s Target id: _refln.intensity_calc 311s Target id: _cell.atomic_mass 311s Target id: _refln.f_squared_meas_su 311s Target id: geom_torsion 311s Syntax error at position 1410, line 56362 token =, value = 311s Surrounding text: .atom_site_label_1 = m1.label 311s .atom_site_label_2 *= m2.label 311s .atom_site_label_3 = m3.label 311s 311s Syntax error in method for geom_torsion; leaving as is 311s ("", 'SyntaxError()') 311s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 311s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 311s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 311s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 311s tok = call_errorfunc(self.errorfunc, errtoken, self) 311s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 311s r = errorfunc(token) 311s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 311s raise SyntaxError 311s None 311s Target id: _atom_sites_cartn_transform.mat_32 311s Target id: _space_group_symop.rt 311s Target id: _space_group_symop.t 311s Target id: _model_site.adp_matrix_beta 311s Found explicit loop category alias: m for model_site 311s Set sub_subject to atom_site 311s Set sub_subject to space_group_symop 311s Target id: _refln.form_factor_table 311s Found explicit loop category alias: r for refln 311s Target id: _space_group.crystal_system 311s Target id: _atom_type_scat.dispersion 311s Found explicit loop category alias: s for atom_type_scat 311s Target id: _atom_type_scat.hi_ang_fox_coeffs 311s Found explicit loop category alias: t for atom_type_scat 311s Target id: _refine_diff.density_min 311s Target id: _cell.reciprocal_orthogonal_matrix 311s Target id: _atom_site.fract_xyz 311s Found explicit loop category alias: a for atom_site 311s Target id: _cell.orthogonal_matrix 311s Found explicit loop category alias: c for cell 311s Target id: _diffrn_orient_refln.hkl 311s Found explicit loop category alias: a for diffrn_orient_refln 311s Target id: _atom_sites_cartn_transform.mat_22 311s Target id: _cell.reciprocal_length_c 311s Target id: _refln.f_squared_calc 311s Target id: _atom_type.radius_contact 311s Target id: _geom_contact.distance 311s Found explicit loop category alias: c for geom_contact 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _reflns.limit_min 311s Found explicit loop category alias: t for reflns 311s Target id: _cell.convert_uiso_to_uij 311s Found explicit loop category alias: c for cell 311s Target id: _geom_hbond.angle_dha 311s Found explicit loop category alias: a for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _cell.reciprocal_vector_b 311s Found explicit loop category alias: c for cell 311s Target id: _diffrn_orient_matrix.ubij 311s Found explicit loop category alias: o for diffrn_orient_matrix 311s Target id: geom_contact 311s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 311s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 311s 311s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_model_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for __pi2 in __loop_range2: 311s if ciffile["_model_site.symop"][__pi2]!='1_555': 311s continue 311s 311s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 311s 311s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 311s 311s label = ciffile["_model_site.label"][__pi2] 311s 311s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_space_group_symop.id'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range3 = range(len(ciffile[__pycitems[0]])) 311s for ns in __loop_range3: 311s 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]) 311s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 311s tran = list( StarList([i,j,k])) 311s bxyz = drel_runtime.drel_add(axyz,tran) 311s 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 311s 311s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 311s 311s if dradc: 311s continue 311s 311s 311s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 311s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 311s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 311s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 311s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s 311s Target id: _atom_sites_cartn_transform.mat_13 311s Target id: _refln.d_spacing 311s Target id: _atom_site.cartn_xyz 311s Found explicit loop category alias: a for atom_site 311s Target id: _refine_diff.density_max 311s Target id: _refln.a_calc 311s Target id: _cell.reciprocal_vector_a 311s Found explicit loop category alias: c for cell 311s Target id: _cell.convert_uij_to_betaij 311s Found explicit loop category alias: c for cell 311s Target id: _refln.f_meas_su 311s Target id: _cell_measurement_refln.hkl 311s Found explicit loop category alias: c for cell_measurement_refln 311s Target id: _cell.vector_b 311s Target id: _model_site.radius_contact 311s Found explicit loop category alias: m for model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s Target id: _refine_ls.r_factor_all 311s Target id: _display_colour.rgb 311s Found explicit loop category alias: c for display_colour 311s Target id: _exptl_crystal.f_000 311s Target id: _atom_sites_cartn_transform.mat_11 311s Target id: _cell.reciprocal_length_a 311s Target id: _space_group_symop.r 311s Target id: _atom_site_aniso.type_symbol 311s Target id: _refln.f_squared_meas 311s Target id: _cell.reciprocal_angle_beta 311s Found explicit loop category alias: c for cell 311s Target id: _model_site.type_symbol 311s Target id: _geom_hbond.distance_ha 311s Found explicit loop category alias: g for geom_hbond 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _atom_sites_cartn_transform.mat_23 311s Target id: _exptl_crystal_face.hkl 311s Found explicit loop category alias: f for exptl_crystal_face 311s Target id: _atom_sites_cartn_transform.mat_12 311s Target id: _cell.reciprocal_angle_alpha 311s Found explicit loop category alias: c for cell 311s Target id: _atom_type_scat.dispersion_real 311s Found explicit loop category alias: q for atom_type_scat 311s Target id: _diffrn_standard_refln.hkl 311s Found explicit loop category alias: d for diffrn_standard_refln 311s Target id: _model_site.adp_eigen_system 311s Target id: atom_type 311s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 311s typelist = list() 311s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_atom_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 311s if type not in typelist: 311s typelist = drel_runtime.aug_append(typelist,type) 311s 311s 311s 311s for type in copy(typelist): 311s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 311s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 311s 311s 311s 311s Target id: _atom_sites_cartn_transform.vector 311s Target id: _atom_type.number_in_cell 311s Found explicit loop category alias: t for atom_type 311s Target id: _model_site.fract_xyz 311s Found explicit loop category alias: m for model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_site 311s Target id: _cell.reciprocal_vector_c 311s Found explicit loop category alias: c for cell 311s Target id: _atom_site.tensor_beta 311s Found explicit loop category alias: a for atom_site 311s Target id: _atom_type_scat.cromer_mann_coeffs 311s Found explicit loop category alias: t for atom_type_scat 311s Target id: _atom_site_aniso.matrix_b 311s Found explicit loop category alias: a for atom_site_aniso 311s Target id: _refine_ls.f_calc_precision 311s Target id: _refln.a_meas 311s Target id: _refln.hkl 311s Found explicit loop category alias: r for refln 311s Target id: _atom_sites_cartn_transform.mat_21 311s Target id: _atom_type.key 311s Target id: _atom_site.site_symmetry_multiplicity 311s Found explicit loop category alias: a for atom_site 311s Target id: _diffrn_reflns.limit_min 311s Found explicit loop category alias: t for diffrn_reflns 311s Target id: _cell.reciprocal_metric_tensor 311s Found explicit loop category alias: c for cell 311s Target id: _exptl_crystal.colour 311s Target id: _cell.vector_a 311s Target id: _diffrn_reflns_transf_matrix.tij 311s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 311s Target id: _refln.f_complex 311s Found explicit loop category alias: r for refln 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type_scat 311s Target id: _space_group.multiplicity 311s Target id: _refln.f_calc 311s Target id: _refln.f_meas 311s Target id: _cell.reciprocal_length_b 311s Target id: model_site 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s Found category used as item tag: subscribing 311s Set sub_subject to atom_type 311s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 311s atomlist = list() 311s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_atom_site.label'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range1 = range(len(ciffile[__pycitems[0]])) 311s for __pi1 in __loop_range1: 311s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 311s 311s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 311s 311s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 311s 311s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 311s 311s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 311s 311s 311s molelist = list() 311s dmin = ciffile['_geom.bond_distance_min'] 311s m = 0 311s n = 0 311s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 311s if m1!=0: 311s continue 311s 311s m = drel_runtime.aug_add(m,1) 311s 311s n = drel_runtime.aug_add(n,1) 311s 311s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 311s 311s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 311s 311s while True: 311s connect = "no" 311s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 311s if m2!=m: 311s continue 311s 311s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 311s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 311s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 311s print('names in cat = %s' % repr(__pyallitems)) 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('names in cat -> %s' % repr(__pycitems)) 311s if len(__pycitems)==0: 311s __pydummy = ciffile['_space_group_symop.id'] 311s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 311s print('After category creation, names in cat ->' + repr(__pycitems)) 311s 311s __loop_range2 = range(len(ciffile[__pycitems[0]])) 311s for ns in __loop_range2: 311s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 311s bxyz,tran = Closest( axyz,a2,ciffile) 311s 311s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 311s 311s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 311s 311s if d>dmin and d 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 }"] 313s 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 }'] 313s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 313s def Symop (n,t,ciffile): 313s d = drel_runtime.drel_add(t,5) 313s 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])) 313s 313s 313s return Symop 313s 313s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 313s def Closest (v,w,ciffile): 313s d = numpy.subtract(v,w) 313s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 313s 313s Closest = list( [drel_runtime.drel_add(v,t),t]) 313s 313s 313s return Closest 313s 313s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 313s def SymLat (s,ciffile): 313s if s[0]==' ': 313s v = StarList([5,5,5]) 313s 313s else: 313s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 313s 313s SymLat = numpy.subtract(v,5) 313s 313s 313s return SymLat 313s 313s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 313s def SymKey (s,ciffile): 313s if s=='.': 313s n = 1 313s 313s else: 313s n = int( s[0]) 313s 313s SymKey = n 313s 313s 313s return SymKey 313s 313s Set sub_subject to space_group_symop 313s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 313s def SymEquiv (c,x,ciffile): 313s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 313s 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)) 313s 313s 313s return SymEquiv 313s 313s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 313s def AtomType (s,ciffile): 313s m = len( s) 313s n = 1 313s 313s if m>1 and s[1] not in '0123456789': 313s n = 2 313s 313s 313s if m>2 and s[2] in '+-': 313s n = 3 313s 313s 313s if m>3 and s[3] in '+-': 313s n = 4 313s 313s 313s AtomType = s[0:n] 313s 313s 313s return AtomType 313s 313s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 313s def SeitzFromJones (j,ciffile): 313s joneschrs = "123456xyz/,+- " 313s 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') 313s 313s axis = 0 313s 313s sign = 1 313s 313s inum = 0 313s 313s for i in range(0,numpy.subtract(len( j),1)+1,1): 313s c = j[i] 313s if c not in joneschrs: 313s print( 'illegal char in symmetry xyz') 313s 313s 313s if c==' ': 313s continue 313s 313s 313s if c==',': 313s axis = drel_runtime.aug_add(axis,1) 313s inum = 0 313s 313s sign = 1 313s 313s 313s elif c=='+': 313s sign = drel_runtime.drel_dot(+1,1) 313s 313s elif c=='-': 313s sign = drel_runtime.drel_dot(-1,1) 313s 313s elif c=='x': 313s s[axis,0] = sign 313s 313s elif c=='y': 313s s[axis,1] = sign 313s 313s elif c=='z': 313s s[axis,2] = sign 313s 313s else: 313s if inum==0: 313s m = int( c) 313s 313s if inum==1 and c!='/': 313s print( 'illegal num in symmetry xyz') 313s 313s 313s if inum==2: 313s n = int( c) 313s if n==5: 313s print( 'illegal translation in symmetry xyz') 313s 313s 313s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 313s 313s sign = 1 313s 313s 313s 313s inum = drel_runtime.aug_add(inum,1) 313s 313s 313s 313s 313s 313s SeitzFromJones = s 313s 313s 313s return SeitzFromJones 313s 313s CIF_CORE3.0.06 is a DDLm dictionary 313s Import mode All applied to following frames 313s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 313s TEMPL_ATTR1.4.08 is a DDLm dictionary 313s Import mode All applied to following frames 313s [] 313s Loopable cats:[] 313s Expansion list:{} 313s Expansion cat/obj values: {} 313s Keys for categories{} 313s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 313s COM_VAL1.4.05 is a DDLm dictionary 313s Import mode All applied to following frames 313s [] 313s Loopable cats:[] 313s Expansion list:{} 313s Expansion cat/obj values: {} 313s Keys for categories{} 313s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 313s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 313s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 313s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 313s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 313s Doing full dictionary initialisation 313s Target id: _geom_angle.value 313s Found explicit loop category alias: a for geom_angle 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _atom_sites_fract_transform.vector 313s Found explicit loop category alias: t for atom_sites_fract_transform 313s Target id: _atom_sites_cartn_transform.matrix 313s Target id: _geom_hbond.distance_da 313s Found explicit loop category alias: g for geom_hbond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _space_group_symop.seitz_matrix 313s Target id: _geom_bond.distance 313s Found explicit loop category alias: b for geom_bond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _geom_hbond.distance_dh 313s Found explicit loop category alias: g for geom_hbond 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Found category used as item tag: subscribing 313s Set sub_subject to atom_site 313s Target id: _atom_type_scat.dispersion_imag 313s Found explicit loop category alias: q for atom_type_scat 313s Target id: geom_bond 313s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 313s dmin = ciffile['_geom.bond_distance_min'] 313s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for i in __loop_range1: 313s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 313s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range2 = range(len(ciffile[__pycitems[0]])) 313s for j in __loop_range2: 313s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 313s continue 313s 313s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 313s 313s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 313s continue 313s 313s 313s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 313s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 313s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 313s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 313s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 313s 313s 313s 313s 313s 313s 313s Target id: _cell.volume 313s Found explicit loop category alias: c for cell 313s Target id: _refln.sin_theta_over_lambda 313s Found explicit loop category alias: r for refln 313s Target id: _refln.b_calc 313s Target id: geom_angle 313s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 313s dmin = ciffile['_geom.bond_distance_min'] 313s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range1 = range(len(ciffile[__pycitems[0]])) 313s for i in __loop_range1: 313s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 313s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 313s print('names in cat = %s' % repr(__pyallitems)) 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('names in cat -> %s' % repr(__pycitems)) 313s if len(__pycitems)==0: 313s __pydummy = ciffile['_model_site.label'] 313s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 313s print('After category creation, names in cat ->' + repr(__pycitems)) 313s 313s __loop_range2 = range(len(ciffile[__pycitems[0]])) 313s for j in __loop_range2: 313s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 313s continue 314s 314s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 314s 314s d1 = numpy.linalg.norm( v1) 314s 314s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 314s continue 314s 314s 314s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 314s 314s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_model_site.label'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range3 = range(len(ciffile[__pycitems[0]])) 314s __loop_range3 = [a for a in __loop_range3 if a > j] 314s for k in __loop_range3: 314s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 314s continue 314s 314s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 314s 314s d2 = numpy.linalg.norm( v2) 314s 314s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 314s continue 314s 314s 314s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 314s 314s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 314s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 314s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 314s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 314s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 314s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 314s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 314s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 314s 314s 314s 314s 314s 314s 314s 314s 314s Target id: _atom_sites_cartn_transform.mat_31 314s Target id: _atom_sites_fract_transform.matrix 314s Found explicit loop category alias: a for atom_sites_fract_transform 314s Target id: _refln.b_meas 314s Target id: _exptl_crystal.density_diffrn 314s Target id: _reflns_shell.d_res_limits 314s Found explicit loop category alias: s for reflns_shell 314s Target id: _refln.phase_calc 314s Target id: _cell.vector_c 314s Target id: _diffrn_refln.hkl 314s Found explicit loop category alias: a for diffrn_refln 314s Target id: _atom_site.type_symbol 314s Target id: _reflns.limit_max 314s Found explicit loop category alias: t for reflns 314s Target id: _cell.reciprocal_angle_gamma 314s Found explicit loop category alias: c for cell 314s Target id: _refine_diff.density_rms 314s Target id: _model_site.radius_bond 314s Found explicit loop category alias: m for model_site 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_type 314s Target id: _atom_site_aniso.matrix_u 314s Found explicit loop category alias: a for atom_site_aniso 314s Target id: _refln.intensity_calc 314s Target id: _cell.atomic_mass 314s Target id: _refln.f_squared_meas_su 314s Target id: geom_torsion 314s Syntax error at position 1410, line 62416 token =, value = 314s Surrounding text: .atom_site_label_1 = m1.label 314s .atom_site_label_2 *= m2.label 314s .atom_site_label_3 = m3.label 314s 314s Syntax error in method for geom_torsion; leaving as is 314s ("", 'SyntaxError()') 314s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 314s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 314s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 314s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 314s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 314s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 314s tok = call_errorfunc(self.errorfunc, errtoken, self) 314s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 314s r = errorfunc(token) 314s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 314s raise SyntaxError 314s None 314s Target id: _atom_sites_cartn_transform.mat_32 314s Target id: _space_group_symop.rt 314s Target id: _space_group_symop.t 314s Target id: _model_site.adp_matrix_beta 314s Found explicit loop category alias: m for model_site 314s Set sub_subject to atom_site 314s Set sub_subject to space_group_symop 314s Target id: _refln.form_factor_table 314s Found explicit loop category alias: r for refln 314s Target id: _space_group.crystal_system 314s Target id: _atom_type_scat.dispersion 314s Found explicit loop category alias: s for atom_type_scat 314s Target id: _atom_type_scat.hi_ang_fox_coeffs 314s Found explicit loop category alias: t for atom_type_scat 314s Target id: _refine_diff.density_min 314s Target id: _cell.reciprocal_orthogonal_matrix 314s Target id: _atom_site.fract_xyz 314s Found explicit loop category alias: a for atom_site 314s Target id: _cell.orthogonal_matrix 314s Found explicit loop category alias: c for cell 314s Target id: _diffrn_orient_refln.hkl 314s Found explicit loop category alias: a for diffrn_orient_refln 314s Target id: _atom_sites_cartn_transform.mat_22 314s Target id: _cell.reciprocal_length_c 314s Target id: _refln.f_squared_calc 314s Target id: _atom_type.radius_contact 314s Target id: _geom_contact.distance 314s Found explicit loop category alias: c for geom_contact 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_site 314s Target id: _reflns.limit_min 314s Found explicit loop category alias: t for reflns 314s Target id: _cell.convert_uiso_to_uij 314s Found explicit loop category alias: c for cell 314s Target id: _geom_hbond.angle_dha 314s Found explicit loop category alias: a for geom_hbond 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_site 314s Target id: _cell.reciprocal_vector_b 314s Found explicit loop category alias: c for cell 314s Target id: _diffrn_orient_matrix.ubij 314s Found explicit loop category alias: o for diffrn_orient_matrix 314s Target id: geom_contact 314s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 314s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_model_site.label'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range1 = range(len(ciffile[__pycitems[0]])) 314s for __pi1 in __loop_range1: 314s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 314s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 314s 314s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_model_site.label'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range2 = range(len(ciffile[__pycitems[0]])) 314s for __pi2 in __loop_range2: 314s if ciffile["_model_site.symop"][__pi2]!='1_555': 314s continue 314s 314s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 314s 314s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 314s 314s label = ciffile["_model_site.label"][__pi2] 314s 314s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_space_group_symop.id'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range3 = range(len(ciffile[__pycitems[0]])) 314s for ns in __loop_range3: 314s 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]) 314s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 314s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 314s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 314s tran = list( StarList([i,j,k])) 314s bxyz = drel_runtime.drel_add(axyz,tran) 314s 314s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 314s 314s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 314s 314s if dradc: 314s continue 314s 314s 314s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 314s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 314s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 314s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 314s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 314s 314s 314s 314s 314s 314s 314s 314s 314s 314s 314s 314s 314s Target id: _atom_sites_cartn_transform.mat_13 314s Target id: _refln.d_spacing 314s Target id: _atom_site.cartn_xyz 314s Found explicit loop category alias: a for atom_site 314s Target id: _refine_diff.density_max 314s Target id: _refln.a_calc 314s Target id: _cell.reciprocal_vector_a 314s Found explicit loop category alias: c for cell 314s Target id: _cell.convert_uij_to_betaij 314s Found explicit loop category alias: c for cell 314s Target id: _refln.f_meas_su 314s Target id: _cell_measurement_refln.hkl 314s Found explicit loop category alias: c for cell_measurement_refln 314s Target id: _cell.vector_b 314s Target id: _model_site.radius_contact 314s Found explicit loop category alias: m for model_site 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_type 314s Target id: _refine_ls.r_factor_all 314s Target id: _display_colour.rgb 314s Found explicit loop category alias: c for display_colour 314s Target id: _exptl_crystal.f_000 314s Target id: _atom_sites_cartn_transform.mat_11 314s Target id: _cell.reciprocal_length_a 314s Target id: _space_group_symop.r 314s Target id: _atom_site_aniso.type_symbol 314s Target id: _refln.f_squared_meas 314s Target id: _cell.reciprocal_angle_beta 314s Found explicit loop category alias: c for cell 314s Target id: _model_site.type_symbol 314s Target id: _geom_hbond.distance_ha 314s Found explicit loop category alias: g for geom_hbond 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_site 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_site 314s Target id: _atom_sites_cartn_transform.mat_23 314s Target id: _exptl_crystal_face.hkl 314s Found explicit loop category alias: f for exptl_crystal_face 314s Target id: _atom_sites_cartn_transform.mat_12 314s Target id: _cell.reciprocal_angle_alpha 314s Found explicit loop category alias: c for cell 314s Target id: _atom_type_scat.dispersion_real 314s Found explicit loop category alias: q for atom_type_scat 314s Target id: _diffrn_standard_refln.hkl 314s Found explicit loop category alias: d for diffrn_standard_refln 314s Target id: _model_site.adp_eigen_system 314s Target id: atom_type 314s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 314s typelist = list() 314s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_atom_site.label'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range1 = range(len(ciffile[__pycitems[0]])) 314s for __pi1 in __loop_range1: 314s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 314s if type not in typelist: 314s typelist = drel_runtime.aug_append(typelist,type) 314s 314s 314s 314s for type in copy(typelist): 314s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 314s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 314s 314s 314s 314s Target id: _atom_sites_cartn_transform.vector 314s Target id: _atom_type.number_in_cell 314s Found explicit loop category alias: t for atom_type 314s Target id: _model_site.fract_xyz 314s Found explicit loop category alias: m for model_site 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_site 314s Target id: _cell.reciprocal_vector_c 314s Found explicit loop category alias: c for cell 314s Target id: _atom_site.tensor_beta 314s Found explicit loop category alias: a for atom_site 314s Target id: _atom_type_scat.cromer_mann_coeffs 314s Found explicit loop category alias: t for atom_type_scat 314s Target id: _atom_site_aniso.matrix_b 314s Found explicit loop category alias: a for atom_site_aniso 314s Target id: _refine_ls.f_calc_precision 314s Target id: _refln.a_meas 314s Target id: _refln.hkl 314s Found explicit loop category alias: r for refln 314s Target id: _atom_sites_cartn_transform.mat_21 314s Target id: _atom_type.key 314s Target id: _atom_site.site_symmetry_multiplicity 314s Found explicit loop category alias: a for atom_site 314s Target id: _diffrn_reflns.limit_min 314s Found explicit loop category alias: t for diffrn_reflns 314s Target id: _cell.reciprocal_metric_tensor 314s Found explicit loop category alias: c for cell 314s Target id: _exptl_crystal.colour 314s Target id: _cell.vector_a 314s Target id: _diffrn_reflns_transf_matrix.tij 314s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 314s Target id: _refln.f_complex 314s Found explicit loop category alias: r for refln 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_type_scat 314s Target id: _space_group.multiplicity 314s Target id: _refln.f_calc 314s Target id: _refln.f_meas 314s Target id: _cell.reciprocal_length_b 314s Target id: model_site 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_type 314s Found category used as item tag: subscribing 314s Set sub_subject to atom_type 314s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 314s atomlist = list() 314s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_atom_site.label'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range1 = range(len(ciffile[__pycitems[0]])) 314s for __pi1 in __loop_range1: 314s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 314s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 314s 314s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 314s 314s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 314s 314s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 314s 314s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 314s 314s 314s molelist = list() 314s dmin = ciffile['_geom.bond_distance_min'] 314s m = 0 314s n = 0 314s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 314s if m1!=0: 314s continue 314s 314s m = drel_runtime.aug_add(m,1) 314s 314s n = drel_runtime.aug_add(n,1) 314s 314s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 314s 314s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 314s 314s while True: 314s connect = "no" 314s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 314s if m2!=m: 314s continue 314s 314s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 314s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 314s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 314s print('names in cat = %s' % repr(__pyallitems)) 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('names in cat -> %s' % repr(__pycitems)) 314s if len(__pycitems)==0: 314s __pydummy = ciffile['_space_group_symop.id'] 314s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 314s print('After category creation, names in cat ->' + repr(__pycitems)) 314s 314s __loop_range2 = range(len(ciffile[__pycitems[0]])) 314s for ns in __loop_range2: 314s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 314s bxyz,tran = Closest( axyz,a2,ciffile) 314s 314s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 314s 314s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 314s 314s if d>dmin and d 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 }"] 315s 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 }'] 315s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 315s def Symop (n,t,ciffile): 315s d = drel_runtime.drel_add(t,5) 315s 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])) 315s 315s 315s return Symop 315s 315s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 315s def Closest (v,w,ciffile): 315s d = numpy.subtract(v,w) 315s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 315s 315s Closest = list( [drel_runtime.drel_add(v,t),t]) 315s 315s 315s return Closest 315s 315s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 315s def SymLat (s,ciffile): 315s if s[0]==' ': 315s v = StarList([5,5,5]) 315s 315s else: 315s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 315s 315s SymLat = numpy.subtract(v,5) 315s 315s 315s return SymLat 315s 315s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 315s def SymKey (s,ciffile): 315s if s=='.': 315s n = 1 315s 315s else: 315s n = int( s[0]) 315s 315s SymKey = n 315s 315s 315s return SymKey 315s 315s Set sub_subject to space_group_symop 315s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 315s def SymEquiv (c,x,ciffile): 315s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 315s 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)) 315s 315s 315s return SymEquiv 315s 315s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 315s def AtomType (s,ciffile): 315s m = len( s) 315s n = 1 315s 315s if m>1 and s[1] not in '0123456789': 315s n = 2 315s 315s 315s if m>2 and s[2] in '+-': 315s n = 3 315s 315s 315s if m>3 and s[3] in '+-': 315s n = 4 315s 315s 315s AtomType = s[0:n] 315s 315s 315s return AtomType 315s 315s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 315s def SeitzFromJones (j,ciffile): 315s joneschrs = "123456xyz/,+- " 315s 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') 315s 315s axis = 0 315s 315s sign = 1 315s 315s inum = 0 315s 315s for i in range(0,numpy.subtract(len( j),1)+1,1): 315s c = j[i] 315s if c not in joneschrs: 315s print( 'illegal char in symmetry xyz') 315s 315s 315s if c==' ': 315s continue 315s 315s 315s if c==',': 315s axis = drel_runtime.aug_add(axis,1) 315s inum = 0 315s 315s sign = 1 315s 315s 315s elif c=='+': 315s sign = drel_runtime.drel_dot(+1,1) 315s 315s elif c=='-': 315s sign = drel_runtime.drel_dot(-1,1) 315s 315s elif c=='x': 315s s[axis,0] = sign 315s 315s elif c=='y': 315s s[axis,1] = sign 315s 315s elif c=='z': 315s s[axis,2] = sign 315s 315s else: 315s if inum==0: 315s m = int( c) 315s 315s if inum==1 and c!='/': 315s print( 'illegal num in symmetry xyz') 315s 315s 315s if inum==2: 315s n = int( c) 315s if n==5: 315s print( 'illegal translation in symmetry xyz') 315s 315s 315s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 315s 315s sign = 1 315s 315s 315s 315s inum = drel_runtime.aug_add(inum,1) 315s 315s 315s 315s 315s 315s SeitzFromJones = s 315s 315s 315s return SeitzFromJones 315s 315s CIF_CORE3.0.06 is a DDLm dictionary 315s Import mode All applied to following frames 316s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 316s TEMPL_ATTR1.4.08 is a DDLm dictionary 316s Import mode All applied to following frames 316s [] 316s Loopable cats:[] 316s Expansion list:{} 316s Expansion cat/obj values: {} 316s Keys for categories{} 316s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 316s COM_VAL1.4.05 is a DDLm dictionary 316s Import mode All applied to following frames 316s [] 316s Loopable cats:[] 316s Expansion list:{} 316s Expansion cat/obj values: {} 316s Keys for categories{} 316s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 316s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 316s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 316s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 316s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 316s Doing full dictionary initialisation 316s Target id: _geom_angle.value 316s Found explicit loop category alias: a for geom_angle 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_sites_fract_transform.vector 316s Found explicit loop category alias: t for atom_sites_fract_transform 316s Target id: _atom_sites_cartn_transform.matrix 316s Target id: _geom_hbond.distance_da 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _space_group_symop.seitz_matrix 316s Target id: _geom_bond.distance 316s Found explicit loop category alias: b for geom_bond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _geom_hbond.distance_dh 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_type_scat.dispersion_imag 316s Found explicit loop category alias: q for atom_type_scat 316s Target id: geom_bond 316s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 316s dmin = ciffile['_geom.bond_distance_min'] 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for i in __loop_range1: 316s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for j in __loop_range2: 316s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 316s continue 316s 316s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 316s 316s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 316s continue 316s 316s 316s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 316s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 316s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 316s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 316s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 316s 316s 316s 316s 316s 316s 316s Target id: _cell.volume 316s Found explicit loop category alias: c for cell 316s Target id: _refln.sin_theta_over_lambda 316s Found explicit loop category alias: r for refln 316s Target id: _refln.b_calc 316s Target id: geom_angle 316s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 316s dmin = ciffile['_geom.bond_distance_min'] 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for i in __loop_range1: 316s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for j in __loop_range2: 316s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 316s continue 316s 316s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 316s 316s d1 = numpy.linalg.norm( v1) 316s 316s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 316s continue 316s 316s 316s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 316s 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range3 = range(len(ciffile[__pycitems[0]])) 316s __loop_range3 = [a for a in __loop_range3 if a > j] 316s for k in __loop_range3: 316s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 316s continue 316s 316s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 316s 316s d2 = numpy.linalg.norm( v2) 316s 316s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 316s continue 316s 316s 316s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 316s 316s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 316s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 316s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 316s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 316s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 316s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 316s 316s 316s 316s 316s 316s 316s 316s 316s Target id: _atom_sites_cartn_transform.mat_31 316s Target id: _atom_sites_fract_transform.matrix 316s Found explicit loop category alias: a for atom_sites_fract_transform 316s Target id: _refln.b_meas 316s Target id: _exptl_crystal.density_diffrn 316s Target id: _reflns_shell.d_res_limits 316s Found explicit loop category alias: s for reflns_shell 316s Target id: _refln.phase_calc 316s Target id: _cell.vector_c 316s Target id: _diffrn_refln.hkl 316s Found explicit loop category alias: a for diffrn_refln 316s Target id: _atom_site.type_symbol 316s Target id: _reflns.limit_max 316s Found explicit loop category alias: t for reflns 316s Target id: _cell.reciprocal_angle_gamma 316s Found explicit loop category alias: c for cell 316s Target id: _refine_diff.density_rms 316s Target id: _model_site.radius_bond 316s Found explicit loop category alias: m for model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s Target id: _atom_site_aniso.matrix_u 316s Found explicit loop category alias: a for atom_site_aniso 316s Target id: _refln.intensity_calc 316s Target id: _cell.atomic_mass 316s Target id: _refln.f_squared_meas_su 316s Target id: geom_torsion 316s Syntax error at position 1410, line 68470 token =, value = 316s Surrounding text: .atom_site_label_1 = m1.label 316s .atom_site_label_2 *= m2.label 316s .atom_site_label_3 = m3.label 316s 316s Syntax error in method for geom_torsion; leaving as is 316s ("", 'SyntaxError()') 316s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 316s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 316s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 316s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 316s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 316s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 316s tok = call_errorfunc(self.errorfunc, errtoken, self) 316s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 316s r = errorfunc(token) 316s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 316s raise SyntaxError 316s None 316s Target id: _atom_sites_cartn_transform.mat_32 316s Target id: _space_group_symop.rt 316s Target id: _space_group_symop.t 316s Target id: _model_site.adp_matrix_beta 316s Found explicit loop category alias: m for model_site 316s Set sub_subject to atom_site 316s Set sub_subject to space_group_symop 316s Target id: _refln.form_factor_table 316s Found explicit loop category alias: r for refln 316s Target id: _space_group.crystal_system 316s Target id: _atom_type_scat.dispersion 316s Found explicit loop category alias: s for atom_type_scat 316s Target id: _atom_type_scat.hi_ang_fox_coeffs 316s Found explicit loop category alias: t for atom_type_scat 316s Target id: _refine_diff.density_min 316s Target id: _cell.reciprocal_orthogonal_matrix 316s Target id: _atom_site.fract_xyz 316s Found explicit loop category alias: a for atom_site 316s Target id: _cell.orthogonal_matrix 316s Found explicit loop category alias: c for cell 316s Target id: _diffrn_orient_refln.hkl 316s Found explicit loop category alias: a for diffrn_orient_refln 316s Target id: _atom_sites_cartn_transform.mat_22 316s Target id: _cell.reciprocal_length_c 316s Target id: _refln.f_squared_calc 316s Target id: _atom_type.radius_contact 316s Target id: _geom_contact.distance 316s Found explicit loop category alias: c for geom_contact 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _reflns.limit_min 316s Found explicit loop category alias: t for reflns 316s Target id: _cell.convert_uiso_to_uij 316s Found explicit loop category alias: c for cell 316s Target id: _geom_hbond.angle_dha 316s Found explicit loop category alias: a for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _cell.reciprocal_vector_b 316s Found explicit loop category alias: c for cell 316s Target id: _diffrn_orient_matrix.ubij 316s Found explicit loop category alias: o for diffrn_orient_matrix 316s Target id: geom_contact 316s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 316s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 316s 316s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_model_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for __pi2 in __loop_range2: 316s if ciffile["_model_site.symop"][__pi2]!='1_555': 316s continue 316s 316s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 316s 316s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 316s 316s label = ciffile["_model_site.label"][__pi2] 316s 316s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_space_group_symop.id'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range3 = range(len(ciffile[__pycitems[0]])) 316s for ns in __loop_range3: 316s 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]) 316s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 316s tran = list( StarList([i,j,k])) 316s bxyz = drel_runtime.drel_add(axyz,tran) 316s 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 316s 316s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 316s 316s if dradc: 316s continue 316s 316s 316s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 316s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 316s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 316s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 316s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s 316s Target id: _atom_sites_cartn_transform.mat_13 316s Target id: _refln.d_spacing 316s Target id: _atom_site.cartn_xyz 316s Found explicit loop category alias: a for atom_site 316s Target id: _refine_diff.density_max 316s Target id: _refln.a_calc 316s Target id: _cell.reciprocal_vector_a 316s Found explicit loop category alias: c for cell 316s Target id: _cell.convert_uij_to_betaij 316s Found explicit loop category alias: c for cell 316s Target id: _refln.f_meas_su 316s Target id: _cell_measurement_refln.hkl 316s Found explicit loop category alias: c for cell_measurement_refln 316s Target id: _cell.vector_b 316s Target id: _model_site.radius_contact 316s Found explicit loop category alias: m for model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s Target id: _refine_ls.r_factor_all 316s Target id: _display_colour.rgb 316s Found explicit loop category alias: c for display_colour 316s Target id: _exptl_crystal.f_000 316s Target id: _atom_sites_cartn_transform.mat_11 316s Target id: _cell.reciprocal_length_a 316s Target id: _space_group_symop.r 316s Target id: _atom_site_aniso.type_symbol 316s Target id: _refln.f_squared_meas 316s Target id: _cell.reciprocal_angle_beta 316s Found explicit loop category alias: c for cell 316s Target id: _model_site.type_symbol 316s Target id: _geom_hbond.distance_ha 316s Found explicit loop category alias: g for geom_hbond 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _atom_sites_cartn_transform.mat_23 316s Target id: _exptl_crystal_face.hkl 316s Found explicit loop category alias: f for exptl_crystal_face 316s Target id: _atom_sites_cartn_transform.mat_12 316s Target id: _cell.reciprocal_angle_alpha 316s Found explicit loop category alias: c for cell 316s Target id: _atom_type_scat.dispersion_real 316s Found explicit loop category alias: q for atom_type_scat 316s Target id: _diffrn_standard_refln.hkl 316s Found explicit loop category alias: d for diffrn_standard_refln 316s Target id: _model_site.adp_eigen_system 316s Target id: atom_type 316s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 316s typelist = list() 316s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_atom_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 316s if type not in typelist: 316s typelist = drel_runtime.aug_append(typelist,type) 316s 316s 316s 316s for type in copy(typelist): 316s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 316s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 316s 316s 316s 316s Target id: _atom_sites_cartn_transform.vector 316s Target id: _atom_type.number_in_cell 316s Found explicit loop category alias: t for atom_type 316s Target id: _model_site.fract_xyz 316s Found explicit loop category alias: m for model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_site 316s Target id: _cell.reciprocal_vector_c 316s Found explicit loop category alias: c for cell 316s Target id: _atom_site.tensor_beta 316s Found explicit loop category alias: a for atom_site 316s Target id: _atom_type_scat.cromer_mann_coeffs 316s Found explicit loop category alias: t for atom_type_scat 316s Target id: _atom_site_aniso.matrix_b 316s Found explicit loop category alias: a for atom_site_aniso 316s Target id: _refine_ls.f_calc_precision 316s Target id: _refln.a_meas 316s Target id: _refln.hkl 316s Found explicit loop category alias: r for refln 316s Target id: _atom_sites_cartn_transform.mat_21 316s Target id: _atom_type.key 316s Target id: _atom_site.site_symmetry_multiplicity 316s Found explicit loop category alias: a for atom_site 316s Target id: _diffrn_reflns.limit_min 316s Found explicit loop category alias: t for diffrn_reflns 316s Target id: _cell.reciprocal_metric_tensor 316s Found explicit loop category alias: c for cell 316s Target id: _exptl_crystal.colour 316s Target id: _cell.vector_a 316s Target id: _diffrn_reflns_transf_matrix.tij 316s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 316s Target id: _refln.f_complex 316s Found explicit loop category alias: r for refln 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type_scat 316s Target id: _space_group.multiplicity 316s Target id: _refln.f_calc 316s Target id: _refln.f_meas 316s Target id: _cell.reciprocal_length_b 316s Target id: model_site 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s Found category used as item tag: subscribing 316s Set sub_subject to atom_type 316s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 316s atomlist = list() 316s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_atom_site.label'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range1 = range(len(ciffile[__pycitems[0]])) 316s for __pi1 in __loop_range1: 316s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 316s 316s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 316s 316s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 316s 316s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 316s 316s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 316s 316s 316s molelist = list() 316s dmin = ciffile['_geom.bond_distance_min'] 316s m = 0 316s n = 0 316s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 316s if m1!=0: 316s continue 316s 316s m = drel_runtime.aug_add(m,1) 316s 316s n = drel_runtime.aug_add(n,1) 316s 316s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 316s 316s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 316s 316s while True: 316s connect = "no" 316s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 316s if m2!=m: 316s continue 316s 316s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 316s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 316s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 316s print('names in cat = %s' % repr(__pyallitems)) 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('names in cat -> %s' % repr(__pycitems)) 316s if len(__pycitems)==0: 316s __pydummy = ciffile['_space_group_symop.id'] 316s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 316s print('After category creation, names in cat ->' + repr(__pycitems)) 316s 316s __loop_range2 = range(len(ciffile[__pycitems[0]])) 316s for ns in __loop_range2: 316s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 316s bxyz,tran = Closest( axyz,a2,ciffile) 316s 316s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 316s 316s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 316s 316s if d>dmin and d 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 }"] 317s 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 }'] 317s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 317s def Symop (n,t,ciffile): 317s d = drel_runtime.drel_add(t,5) 317s 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])) 317s 317s 317s return Symop 317s 317s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 317s def Closest (v,w,ciffile): 317s d = numpy.subtract(v,w) 317s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 317s 317s Closest = list( [drel_runtime.drel_add(v,t),t]) 317s 317s 317s return Closest 317s 317s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 317s def SymLat (s,ciffile): 317s if s[0]==' ': 317s v = StarList([5,5,5]) 317s 317s else: 317s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 317s 317s SymLat = numpy.subtract(v,5) 317s 317s 317s return SymLat 317s 317s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 317s def SymKey (s,ciffile): 317s if s=='.': 317s n = 1 317s 317s else: 317s n = int( s[0]) 317s 317s SymKey = n 317s 317s 317s return SymKey 317s 317s Set sub_subject to space_group_symop 317s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 317s def SymEquiv (c,x,ciffile): 317s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 317s 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)) 317s 317s 317s return SymEquiv 317s 317s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 317s def AtomType (s,ciffile): 317s m = len( s) 317s n = 1 317s 317s if m>1 and s[1] not in '0123456789': 317s n = 2 317s 317s 317s if m>2 and s[2] in '+-': 317s n = 3 317s 317s 317s if m>3 and s[3] in '+-': 317s n = 4 317s 317s 317s AtomType = s[0:n] 317s 317s 317s return AtomType 317s 317s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 317s def SeitzFromJones (j,ciffile): 317s joneschrs = "123456xyz/,+- " 317s 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') 317s 317s axis = 0 317s 317s sign = 1 317s 317s inum = 0 317s 317s for i in range(0,numpy.subtract(len( j),1)+1,1): 317s c = j[i] 317s if c not in joneschrs: 317s print( 'illegal char in symmetry xyz') 317s 317s 317s if c==' ': 317s continue 317s 317s 317s if c==',': 317s axis = drel_runtime.aug_add(axis,1) 317s inum = 0 317s 317s sign = 1 317s 317s 317s elif c=='+': 317s sign = drel_runtime.drel_dot(+1,1) 317s 317s elif c=='-': 317s sign = drel_runtime.drel_dot(-1,1) 317s 317s elif c=='x': 317s s[axis,0] = sign 317s 317s elif c=='y': 317s s[axis,1] = sign 317s 317s elif c=='z': 317s s[axis,2] = sign 317s 317s else: 317s if inum==0: 317s m = int( c) 317s 317s if inum==1 and c!='/': 317s print( 'illegal num in symmetry xyz') 317s 317s 317s if inum==2: 317s n = int( c) 317s if n==5: 317s print( 'illegal translation in symmetry xyz') 317s 317s 317s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 317s 317s sign = 1 317s 317s 317s 317s inum = drel_runtime.aug_add(inum,1) 317s 317s 317s 317s 317s 317s SeitzFromJones = s 317s 317s 317s return SeitzFromJones 317s 317s CIF_CORE3.0.06 is a DDLm dictionary 317s Import mode All applied to following frames 318s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 318s TEMPL_ATTR1.4.08 is a DDLm dictionary 318s Import mode All applied to following frames 318s [] 318s Loopable cats:[] 318s Expansion list:{} 318s Expansion cat/obj values: {} 318s Keys for categories{} 318s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 318s COM_VAL1.4.05 is a DDLm dictionary 318s Import mode All applied to following frames 318s [] 318s Loopable cats:[] 318s Expansion list:{} 318s Expansion cat/obj values: {} 318s Keys for categories{} 318s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 318s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 318s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 318s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 318s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 318s Doing full dictionary initialisation 318s Target id: _geom_angle.value 318s Found explicit loop category alias: a for geom_angle 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _atom_sites_fract_transform.vector 318s Found explicit loop category alias: t for atom_sites_fract_transform 318s Target id: _atom_sites_cartn_transform.matrix 318s Target id: _geom_hbond.distance_da 318s Found explicit loop category alias: g for geom_hbond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _space_group_symop.seitz_matrix 318s Target id: _geom_bond.distance 318s Found explicit loop category alias: b for geom_bond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _geom_hbond.distance_dh 318s Found explicit loop category alias: g for geom_hbond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _atom_type_scat.dispersion_imag 318s Found explicit loop category alias: q for atom_type_scat 318s Target id: geom_bond 318s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 318s dmin = ciffile['_geom.bond_distance_min'] 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for i in __loop_range1: 318s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for j in __loop_range2: 318s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 318s continue 318s 318s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 318s 318s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 318s continue 318s 318s 318s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 318s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 318s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 318s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 318s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 318s 318s 318s 318s 318s 318s 318s Target id: _cell.volume 318s Found explicit loop category alias: c for cell 318s Target id: _refln.sin_theta_over_lambda 318s Found explicit loop category alias: r for refln 318s Target id: _refln.b_calc 318s Target id: geom_angle 318s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 318s dmin = ciffile['_geom.bond_distance_min'] 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for i in __loop_range1: 318s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for j in __loop_range2: 318s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 318s continue 318s 318s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 318s 318s d1 = numpy.linalg.norm( v1) 318s 318s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 318s continue 318s 318s 318s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 318s 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range3 = range(len(ciffile[__pycitems[0]])) 318s __loop_range3 = [a for a in __loop_range3 if a > j] 318s for k in __loop_range3: 318s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 318s continue 318s 318s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 318s 318s d2 = numpy.linalg.norm( v2) 318s 318s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 318s continue 318s 318s 318s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 318s 318s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 318s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 318s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 318s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 318s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 318s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 318s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 318s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 318s 318s 318s 318s 318s 318s 318s 318s 318s Target id: _atom_sites_cartn_transform.mat_31 318s Target id: _atom_sites_fract_transform.matrix 318s Found explicit loop category alias: a for atom_sites_fract_transform 318s Target id: _refln.b_meas 318s Target id: _exptl_crystal.density_diffrn 318s Target id: _reflns_shell.d_res_limits 318s Found explicit loop category alias: s for reflns_shell 318s Target id: _refln.phase_calc 318s Target id: _cell.vector_c 318s Target id: _diffrn_refln.hkl 318s Found explicit loop category alias: a for diffrn_refln 318s Target id: _atom_site.type_symbol 318s Target id: _reflns.limit_max 318s Found explicit loop category alias: t for reflns 318s Target id: _cell.reciprocal_angle_gamma 318s Found explicit loop category alias: c for cell 318s Target id: _refine_diff.density_rms 318s Target id: _model_site.radius_bond 318s Found explicit loop category alias: m for model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type 318s Target id: _atom_site_aniso.matrix_u 318s Found explicit loop category alias: a for atom_site_aniso 318s Target id: _refln.intensity_calc 318s Target id: _cell.atomic_mass 318s Target id: _refln.f_squared_meas_su 318s Target id: geom_torsion 318s Syntax error at position 1410, line 74524 token =, value = 318s Surrounding text: .atom_site_label_1 = m1.label 318s .atom_site_label_2 *= m2.label 318s .atom_site_label_3 = m3.label 318s 318s Syntax error in method for geom_torsion; leaving as is 318s ("", 'SyntaxError()') 318s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 318s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 318s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 318s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 318s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 318s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 318s tok = call_errorfunc(self.errorfunc, errtoken, self) 318s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 318s r = errorfunc(token) 318s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 318s raise SyntaxError 318s None 318s Target id: _atom_sites_cartn_transform.mat_32 318s Target id: _space_group_symop.rt 318s Target id: _space_group_symop.t 318s Target id: _model_site.adp_matrix_beta 318s Found explicit loop category alias: m for model_site 318s Set sub_subject to atom_site 318s Set sub_subject to space_group_symop 318s Target id: _refln.form_factor_table 318s Found explicit loop category alias: r for refln 318s Target id: _space_group.crystal_system 318s Target id: _atom_type_scat.dispersion 318s Found explicit loop category alias: s for atom_type_scat 318s Target id: _atom_type_scat.hi_ang_fox_coeffs 318s Found explicit loop category alias: t for atom_type_scat 318s Target id: _refine_diff.density_min 318s Target id: _cell.reciprocal_orthogonal_matrix 318s Target id: _atom_site.fract_xyz 318s Found explicit loop category alias: a for atom_site 318s Target id: _cell.orthogonal_matrix 318s Found explicit loop category alias: c for cell 318s Target id: _diffrn_orient_refln.hkl 318s Found explicit loop category alias: a for diffrn_orient_refln 318s Target id: _atom_sites_cartn_transform.mat_22 318s Target id: _cell.reciprocal_length_c 318s Target id: _refln.f_squared_calc 318s Target id: _atom_type.radius_contact 318s Target id: _geom_contact.distance 318s Found explicit loop category alias: c for geom_contact 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _reflns.limit_min 318s Found explicit loop category alias: t for reflns 318s Target id: _cell.convert_uiso_to_uij 318s Found explicit loop category alias: c for cell 318s Target id: _geom_hbond.angle_dha 318s Found explicit loop category alias: a for geom_hbond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _cell.reciprocal_vector_b 318s Found explicit loop category alias: c for cell 318s Target id: _diffrn_orient_matrix.ubij 318s Found explicit loop category alias: o for diffrn_orient_matrix 318s Target id: geom_contact 318s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for __pi1 in __loop_range1: 318s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 318s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 318s 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for __pi2 in __loop_range2: 318s if ciffile["_model_site.symop"][__pi2]!='1_555': 318s continue 318s 318s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 318s 318s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 318s 318s label = ciffile["_model_site.label"][__pi2] 318s 318s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_space_group_symop.id'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range3 = range(len(ciffile[__pycitems[0]])) 318s for ns in __loop_range3: 318s 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]) 318s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 318s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 318s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 318s tran = list( StarList([i,j,k])) 318s bxyz = drel_runtime.drel_add(axyz,tran) 318s 318s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 318s 318s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 318s 318s if dradc: 318s continue 318s 318s 318s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 318s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 318s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 318s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 318s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s Target id: _atom_sites_cartn_transform.mat_13 318s Target id: _refln.d_spacing 318s Target id: _atom_site.cartn_xyz 318s Found explicit loop category alias: a for atom_site 318s Target id: _refine_diff.density_max 318s Target id: _refln.a_calc 318s Target id: _cell.reciprocal_vector_a 318s Found explicit loop category alias: c for cell 318s Target id: _cell.convert_uij_to_betaij 318s Found explicit loop category alias: c for cell 318s Target id: _refln.f_meas_su 318s Target id: _cell_measurement_refln.hkl 318s Found explicit loop category alias: c for cell_measurement_refln 318s Target id: _cell.vector_b 318s Target id: _model_site.radius_contact 318s Found explicit loop category alias: m for model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type 318s Target id: _refine_ls.r_factor_all 318s Target id: _display_colour.rgb 318s Found explicit loop category alias: c for display_colour 318s Target id: _exptl_crystal.f_000 318s Target id: _atom_sites_cartn_transform.mat_11 318s Target id: _cell.reciprocal_length_a 318s Target id: _space_group_symop.r 318s Target id: _atom_site_aniso.type_symbol 318s Target id: _refln.f_squared_meas 318s Target id: _cell.reciprocal_angle_beta 318s Found explicit loop category alias: c for cell 318s Target id: _model_site.type_symbol 318s Target id: _geom_hbond.distance_ha 318s Found explicit loop category alias: g for geom_hbond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _atom_sites_cartn_transform.mat_23 318s Target id: _exptl_crystal_face.hkl 318s Found explicit loop category alias: f for exptl_crystal_face 318s Target id: _atom_sites_cartn_transform.mat_12 318s Target id: _cell.reciprocal_angle_alpha 318s Found explicit loop category alias: c for cell 318s Target id: _atom_type_scat.dispersion_real 318s Found explicit loop category alias: q for atom_type_scat 318s Target id: _diffrn_standard_refln.hkl 318s Found explicit loop category alias: d for diffrn_standard_refln 318s Target id: _model_site.adp_eigen_system 318s Target id: atom_type 318s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 318s typelist = list() 318s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_atom_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for __pi1 in __loop_range1: 318s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 318s if type not in typelist: 318s typelist = drel_runtime.aug_append(typelist,type) 318s 318s 318s 318s for type in copy(typelist): 318s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 318s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 318s 318s 318s 318s Target id: _atom_sites_cartn_transform.vector 318s Target id: _atom_type.number_in_cell 318s Found explicit loop category alias: t for atom_type 318s Target id: _model_site.fract_xyz 318s Found explicit loop category alias: m for model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _cell.reciprocal_vector_c 318s Found explicit loop category alias: c for cell 318s Target id: _atom_site.tensor_beta 318s Found explicit loop category alias: a for atom_site 318s Target id: _atom_type_scat.cromer_mann_coeffs 318s Found explicit loop category alias: t for atom_type_scat 318s Target id: _atom_site_aniso.matrix_b 318s Found explicit loop category alias: a for atom_site_aniso 318s Target id: _refine_ls.f_calc_precision 318s Target id: _refln.a_meas 318s Target id: _refln.hkl 318s Found explicit loop category alias: r for refln 318s Target id: _atom_sites_cartn_transform.mat_21 318s Target id: _atom_type.key 318s Target id: _atom_site.site_symmetry_multiplicity 318s Found explicit loop category alias: a for atom_site 318s Target id: _diffrn_reflns.limit_min 318s Found explicit loop category alias: t for diffrn_reflns 318s Target id: _cell.reciprocal_metric_tensor 318s Found explicit loop category alias: c for cell 318s Target id: _exptl_crystal.colour 318s Target id: _cell.vector_a 318s Target id: _diffrn_reflns_transf_matrix.tij 318s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 318s Target id: _refln.f_complex 318s Found explicit loop category alias: r for refln 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type_scat 318s Target id: _space_group.multiplicity 318s Target id: _refln.f_calc 318s Target id: _refln.f_meas 318s Target id: _cell.reciprocal_length_b 318s Target id: model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type 318s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 318s atomlist = list() 318s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_atom_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for __pi1 in __loop_range1: 318s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 318s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 318s 318s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 318s 318s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 318s 318s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 318s 318s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 318s 318s 318s molelist = list() 318s dmin = ciffile['_geom.bond_distance_min'] 318s m = 0 318s n = 0 318s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 318s if m1!=0: 318s continue 318s 318s m = drel_runtime.aug_add(m,1) 318s 318s n = drel_runtime.aug_add(n,1) 318s 318s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 318s 318s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 318s 318s while True: 318s connect = "no" 318s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 318s if m2!=m: 318s continue 318s 318s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 318s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 318s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_space_group_symop.id'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for ns in __loop_range2: 318s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 318s bxyz,tran = Closest( axyz,a2,ciffile) 318s 318s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 318s 318s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 318s 318s if d>dmin and d 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 }"] 318s 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 }'] 318s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 318s def Symop (n,t,ciffile): 318s d = drel_runtime.drel_add(t,5) 318s 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])) 318s 318s 318s return Symop 318s 318s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 318s def Closest (v,w,ciffile): 318s d = numpy.subtract(v,w) 318s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 318s 318s Closest = list( [drel_runtime.drel_add(v,t),t]) 318s 318s 318s return Closest 318s 318s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 318s def SymLat (s,ciffile): 318s if s[0]==' ': 318s v = StarList([5,5,5]) 318s 318s else: 318s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 318s 318s SymLat = numpy.subtract(v,5) 318s 318s 318s return SymLat 318s 318s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 318s def SymKey (s,ciffile): 318s if s=='.': 318s n = 1 318s 318s else: 318s n = int( s[0]) 318s 318s SymKey = n 318s 318s 318s return SymKey 318s 318s Set sub_subject to space_group_symop 318s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 318s def SymEquiv (c,x,ciffile): 318s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 318s 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)) 318s 318s 318s return SymEquiv 318s 318s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 318s def AtomType (s,ciffile): 318s m = len( s) 318s n = 1 318s 318s if m>1 and s[1] not in '0123456789': 318s n = 2 318s 318s 318s if m>2 and s[2] in '+-': 318s n = 3 318s 318s 318s if m>3 and s[3] in '+-': 318s n = 4 318s 318s 318s AtomType = s[0:n] 318s 318s 318s return AtomType 318s 318s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 318s def SeitzFromJones (j,ciffile): 318s joneschrs = "123456xyz/,+- " 318s 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') 318s 318s axis = 0 318s 318s sign = 1 318s 318s inum = 0 318s 318s for i in range(0,numpy.subtract(len( j),1)+1,1): 318s c = j[i] 318s if c not in joneschrs: 318s print( 'illegal char in symmetry xyz') 318s 318s 318s if c==' ': 318s continue 318s 318s 318s if c==',': 318s axis = drel_runtime.aug_add(axis,1) 318s inum = 0 318s 318s sign = 1 318s 318s 318s elif c=='+': 318s sign = drel_runtime.drel_dot(+1,1) 318s 318s elif c=='-': 318s sign = drel_runtime.drel_dot(-1,1) 318s 318s elif c=='x': 318s s[axis,0] = sign 318s 318s elif c=='y': 318s s[axis,1] = sign 318s 318s elif c=='z': 318s s[axis,2] = sign 318s 318s else: 318s if inum==0: 318s m = int( c) 318s 318s if inum==1 and c!='/': 318s print( 'illegal num in symmetry xyz') 318s 318s 318s if inum==2: 318s n = int( c) 318s if n==5: 318s print( 'illegal translation in symmetry xyz') 318s 318s 318s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 318s 318s sign = 1 318s 318s 318s 318s inum = drel_runtime.aug_add(inum,1) 318s 318s 318s 318s 318s 318s SeitzFromJones = s 318s 318s 318s return SeitzFromJones 318s 318s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 318s _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)'] 318s _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)'] 318s _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)'] 318s _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)'] 319s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 319s _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'] 319s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 319s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 319s CIF_CORE3.0.06 is a DDLm dictionary 319s Import mode All applied to following frames 319s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 319s TEMPL_ATTR1.4.08 is a DDLm dictionary 319s Import mode All applied to following frames 319s [] 319s Loopable cats:[] 319s Expansion list:{} 319s Expansion cat/obj values: {} 319s Keys for categories{} 320s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 320s COM_VAL1.4.05 is a DDLm dictionary 320s Import mode All applied to following frames 320s [] 320s Loopable cats:[] 320s Expansion list:{} 320s Expansion cat/obj values: {} 320s Keys for categories{} 320s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 320s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 320s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 320s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 320s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 320s Doing full dictionary initialisation 320s Target id: _geom_angle.value 320s Found explicit loop category alias: a for geom_angle 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _atom_sites_fract_transform.vector 320s Found explicit loop category alias: t for atom_sites_fract_transform 320s Target id: _atom_sites_cartn_transform.matrix 320s Target id: _geom_hbond.distance_da 320s Found explicit loop category alias: g for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _space_group_symop.seitz_matrix 320s Target id: _geom_bond.distance 320s Found explicit loop category alias: b for geom_bond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _geom_hbond.distance_dh 320s Found explicit loop category alias: g for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _atom_type_scat.dispersion_imag 320s Found explicit loop category alias: q for atom_type_scat 320s Target id: geom_bond 320s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 320s dmin = ciffile['_geom.bond_distance_min'] 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for i in __loop_range1: 320s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for j in __loop_range2: 320s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 320s continue 320s 320s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 320s 320s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 320s continue 320s 320s 320s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 320s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 320s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 320s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 320s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 320s 320s 320s 320s 320s 320s 320s Target id: _cell.volume 320s Found explicit loop category alias: c for cell 320s Target id: _refln.sin_theta_over_lambda 320s Found explicit loop category alias: r for refln 320s Target id: _refln.b_calc 320s Target id: geom_angle 320s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 320s dmin = ciffile['_geom.bond_distance_min'] 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for i in __loop_range1: 320s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for j in __loop_range2: 320s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 320s continue 320s 320s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 320s 320s d1 = numpy.linalg.norm( v1) 320s 320s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 320s continue 320s 320s 320s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 320s 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range3 = range(len(ciffile[__pycitems[0]])) 320s __loop_range3 = [a for a in __loop_range3 if a > j] 320s for k in __loop_range3: 320s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 320s continue 320s 320s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 320s 320s d2 = numpy.linalg.norm( v2) 320s 320s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 320s continue 320s 320s 320s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 320s 320s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 320s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 320s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 320s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 320s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 320s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 320s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 320s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 320s 320s 320s 320s 320s 320s 320s 320s 320s Target id: _atom_sites_cartn_transform.mat_31 320s Target id: _atom_sites_fract_transform.matrix 320s Found explicit loop category alias: a for atom_sites_fract_transform 320s Target id: _refln.b_meas 320s Target id: _exptl_crystal.density_diffrn 320s Target id: _reflns_shell.d_res_limits 320s Found explicit loop category alias: s for reflns_shell 320s Target id: _refln.phase_calc 320s Target id: _cell.vector_c 320s Target id: _diffrn_refln.hkl 320s Found explicit loop category alias: a for diffrn_refln 320s Target id: _atom_site.type_symbol 320s Target id: _reflns.limit_max 320s Found explicit loop category alias: t for reflns 320s Target id: _cell.reciprocal_angle_gamma 320s Found explicit loop category alias: c for cell 320s Target id: _refine_diff.density_rms 320s Target id: _model_site.radius_bond 320s Found explicit loop category alias: m for model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s Target id: _atom_site_aniso.matrix_u 320s Found explicit loop category alias: a for atom_site_aniso 320s Target id: _refln.intensity_calc 320s Target id: _cell.atomic_mass 320s Target id: _refln.f_squared_meas_su 320s Target id: geom_torsion 320s Syntax error at position 1410, line 80578 token =, value = 320s Surrounding text: .atom_site_label_1 = m1.label 320s .atom_site_label_2 *= m2.label 320s .atom_site_label_3 = m3.label 320s 320s Syntax error in method for geom_torsion; leaving as is 320s ("", 'SyntaxError()') 320s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 320s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 320s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 320s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 320s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 320s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 320s tok = call_errorfunc(self.errorfunc, errtoken, self) 320s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 320s r = errorfunc(token) 320s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 320s raise SyntaxError 320s None 320s Target id: _atom_sites_cartn_transform.mat_32 320s Target id: _space_group_symop.rt 320s Target id: _space_group_symop.t 320s Target id: _model_site.adp_matrix_beta 320s Found explicit loop category alias: m for model_site 320s Set sub_subject to atom_site 320s Set sub_subject to space_group_symop 320s Target id: _refln.form_factor_table 320s Found explicit loop category alias: r for refln 320s Target id: _space_group.crystal_system 320s Target id: _atom_type_scat.dispersion 320s Found explicit loop category alias: s for atom_type_scat 320s Target id: _atom_type_scat.hi_ang_fox_coeffs 320s Found explicit loop category alias: t for atom_type_scat 320s Target id: _refine_diff.density_min 320s Target id: _cell.reciprocal_orthogonal_matrix 320s Target id: _atom_site.fract_xyz 320s Found explicit loop category alias: a for atom_site 320s Target id: _cell.orthogonal_matrix 320s Found explicit loop category alias: c for cell 320s Target id: _diffrn_orient_refln.hkl 320s Found explicit loop category alias: a for diffrn_orient_refln 320s Target id: _atom_sites_cartn_transform.mat_22 320s Target id: _cell.reciprocal_length_c 320s Target id: _refln.f_squared_calc 320s Target id: _atom_type.radius_contact 320s Target id: _geom_contact.distance 320s Found explicit loop category alias: c for geom_contact 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _reflns.limit_min 320s Found explicit loop category alias: t for reflns 320s Target id: _cell.convert_uiso_to_uij 320s Found explicit loop category alias: c for cell 320s Target id: _geom_hbond.angle_dha 320s Found explicit loop category alias: a for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _cell.reciprocal_vector_b 320s Found explicit loop category alias: c for cell 320s Target id: _diffrn_orient_matrix.ubij 320s Found explicit loop category alias: o for diffrn_orient_matrix 320s Target id: geom_contact 320s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for __pi1 in __loop_range1: 320s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 320s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 320s 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for __pi2 in __loop_range2: 320s if ciffile["_model_site.symop"][__pi2]!='1_555': 320s continue 320s 320s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 320s 320s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 320s 320s label = ciffile["_model_site.label"][__pi2] 320s 320s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_space_group_symop.id'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range3 = range(len(ciffile[__pycitems[0]])) 320s for ns in __loop_range3: 320s 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]) 320s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 320s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 320s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 320s tran = list( StarList([i,j,k])) 320s bxyz = drel_runtime.drel_add(axyz,tran) 320s 320s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 320s 320s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 320s 320s if dradc: 320s continue 320s 320s 320s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 320s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 320s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 320s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 320s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s Target id: _atom_sites_cartn_transform.mat_13 320s Target id: _refln.d_spacing 320s Target id: _atom_site.cartn_xyz 320s Found explicit loop category alias: a for atom_site 320s Target id: _refine_diff.density_max 320s Target id: _refln.a_calc 320s Target id: _cell.reciprocal_vector_a 320s Found explicit loop category alias: c for cell 320s Target id: _cell.convert_uij_to_betaij 320s Found explicit loop category alias: c for cell 320s Target id: _refln.f_meas_su 320s Target id: _cell_measurement_refln.hkl 320s Found explicit loop category alias: c for cell_measurement_refln 320s Target id: _cell.vector_b 320s Target id: _model_site.radius_contact 320s Found explicit loop category alias: m for model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s Target id: _refine_ls.r_factor_all 320s Target id: _display_colour.rgb 320s Found explicit loop category alias: c for display_colour 320s Target id: _exptl_crystal.f_000 320s Target id: _atom_sites_cartn_transform.mat_11 320s Target id: _cell.reciprocal_length_a 320s Target id: _space_group_symop.r 320s Target id: _atom_site_aniso.type_symbol 320s Target id: _refln.f_squared_meas 320s Target id: _cell.reciprocal_angle_beta 320s Found explicit loop category alias: c for cell 320s Target id: _model_site.type_symbol 320s Target id: _geom_hbond.distance_ha 320s Found explicit loop category alias: g for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _atom_sites_cartn_transform.mat_23 320s Target id: _exptl_crystal_face.hkl 320s Found explicit loop category alias: f for exptl_crystal_face 320s Target id: _atom_sites_cartn_transform.mat_12 320s Target id: _cell.reciprocal_angle_alpha 320s Found explicit loop category alias: c for cell 320s Target id: _atom_type_scat.dispersion_real 320s Found explicit loop category alias: q for atom_type_scat 320s Target id: _diffrn_standard_refln.hkl 320s Found explicit loop category alias: d for diffrn_standard_refln 320s Target id: _model_site.adp_eigen_system 320s Target id: atom_type 320s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 320s typelist = list() 320s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_atom_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for __pi1 in __loop_range1: 320s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 320s if type not in typelist: 320s typelist = drel_runtime.aug_append(typelist,type) 320s 320s 320s 320s for type in copy(typelist): 320s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 320s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 320s 320s 320s 320s Target id: _atom_sites_cartn_transform.vector 320s Target id: _atom_type.number_in_cell 320s Found explicit loop category alias: t for atom_type 320s Target id: _model_site.fract_xyz 320s Found explicit loop category alias: m for model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _cell.reciprocal_vector_c 320s Found explicit loop category alias: c for cell 320s Target id: _atom_site.tensor_beta 320s Found explicit loop category alias: a for atom_site 320s Target id: _atom_type_scat.cromer_mann_coeffs 320s Found explicit loop category alias: t for atom_type_scat 320s Target id: _atom_site_aniso.matrix_b 320s Found explicit loop category alias: a for atom_site_aniso 320s Target id: _refine_ls.f_calc_precision 320s Target id: _refln.a_meas 320s Target id: _refln.hkl 320s Found explicit loop category alias: r for refln 320s Target id: _atom_sites_cartn_transform.mat_21 320s Target id: _atom_type.key 320s Target id: _atom_site.site_symmetry_multiplicity 320s Found explicit loop category alias: a for atom_site 320s Target id: _diffrn_reflns.limit_min 320s Found explicit loop category alias: t for diffrn_reflns 320s Target id: _cell.reciprocal_metric_tensor 320s Found explicit loop category alias: c for cell 320s Target id: _exptl_crystal.colour 320s Target id: _cell.vector_a 320s Target id: _diffrn_reflns_transf_matrix.tij 320s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 320s Target id: _refln.f_complex 320s Found explicit loop category alias: r for refln 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type_scat 320s Target id: _space_group.multiplicity 320s Target id: _refln.f_calc 320s Target id: _refln.f_meas 320s Target id: _cell.reciprocal_length_b 320s Target id: model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 320s atomlist = list() 320s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_atom_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for __pi1 in __loop_range1: 320s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 320s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 320s 320s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 320s 320s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 320s 320s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 320s 320s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 320s 320s 320s molelist = list() 320s dmin = ciffile['_geom.bond_distance_min'] 320s m = 0 320s n = 0 320s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 320s if m1!=0: 320s continue 320s 320s m = drel_runtime.aug_add(m,1) 320s 320s n = drel_runtime.aug_add(n,1) 320s 320s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 320s 320s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 320s 320s while True: 320s connect = "no" 320s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 320s if m2!=m: 320s continue 320s 320s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 320s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 320s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_space_group_symop.id'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for ns in __loop_range2: 320s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 320s bxyz,tran = Closest( axyz,a2,ciffile) 320s 320s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 320s 320s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 320s 320s if d>dmin and d 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 }"] 320s 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 }'] 320s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 320s def Symop (n,t,ciffile): 320s d = drel_runtime.drel_add(t,5) 320s 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])) 320s 320s 320s return Symop 320s 320s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 320s def Closest (v,w,ciffile): 320s d = numpy.subtract(v,w) 320s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 320s 320s Closest = list( [drel_runtime.drel_add(v,t),t]) 320s 320s 320s return Closest 320s 320s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 320s def SymLat (s,ciffile): 320s if s[0]==' ': 320s v = StarList([5,5,5]) 320s 320s else: 320s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 320s 320s SymLat = numpy.subtract(v,5) 320s 320s 320s return SymLat 320s 320s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 320s def SymKey (s,ciffile): 320s if s=='.': 320s n = 1 320s 320s else: 320s n = int( s[0]) 320s 320s SymKey = n 320s 320s 320s return SymKey 320s 320s Set sub_subject to space_group_symop 320s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 320s def SymEquiv (c,x,ciffile): 320s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 320s 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)) 320s 320s 320s return SymEquiv 320s 320s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 320s def AtomType (s,ciffile): 320s m = len( s) 320s n = 1 320s 320s if m>1 and s[1] not in '0123456789': 320s n = 2 320s 320s 320s if m>2 and s[2] in '+-': 320s n = 3 320s 320s 320s if m>3 and s[3] in '+-': 320s n = 4 320s 320s 320s AtomType = s[0:n] 320s 320s 320s return AtomType 320s 320s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 320s def SeitzFromJones (j,ciffile): 320s joneschrs = "123456xyz/,+- " 320s 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') 320s 320s axis = 0 320s 320s sign = 1 320s 320s inum = 0 320s 320s for i in range(0,numpy.subtract(len( j),1)+1,1): 320s c = j[i] 320s if c not in joneschrs: 320s print( 'illegal char in symmetry xyz') 320s 320s 320s if c==' ': 320s continue 320s 320s 320s if c==',': 320s axis = drel_runtime.aug_add(axis,1) 320s inum = 0 320s 320s sign = 1 320s 320s 320s elif c=='+': 320s sign = drel_runtime.drel_dot(+1,1) 320s 320s elif c=='-': 320s sign = drel_runtime.drel_dot(-1,1) 320s 320s elif c=='x': 320s s[axis,0] = sign 320s 320s elif c=='y': 320s s[axis,1] = sign 320s 320s elif c=='z': 320s s[axis,2] = sign 320s 320s else: 320s if inum==0: 320s m = int( c) 320s 320s if inum==1 and c!='/': 320s print( 'illegal num in symmetry xyz') 320s 320s 320s if inum==2: 320s n = int( c) 320s if n==5: 320s print( 'illegal translation in symmetry xyz') 320s 320s 320s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 320s 320s sign = 1 320s 320s 320s 320s inum = drel_runtime.aug_add(inum,1) 320s 320s 320s 320s 320s 320s SeitzFromJones = s 320s 320s 320s return SeitzFromJones 320s 320s All recursive calls will set allow_defaults to False 320s Recursion watch: call stack: ['_atom_type.radius_bond'] 320s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 320s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 320s All recursive calls will set allow_defaults to True 320s Recursion watch: call stack: ['_atom_type.radius_bond'] 320s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 320s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 320s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 320s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 322s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H']. 322s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 322s Turning [0.74, 0.77, 0.37] into string 322s 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']} 322s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 322s CIF_CORE3.0.06 is a DDLm dictionary 322s Import mode All applied to following frames 322s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 322s TEMPL_ATTR1.4.08 is a DDLm dictionary 322s Import mode All applied to following frames 322s [] 322s Loopable cats:[] 322s Expansion list:{} 322s Expansion cat/obj values: {} 322s Keys for categories{} 322s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 322s COM_VAL1.4.05 is a DDLm dictionary 322s Import mode All applied to following frames 322s [] 322s Loopable cats:[] 322s Expansion list:{} 322s Expansion cat/obj values: {} 322s Keys for categories{} 322s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 322s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 322s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 322s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 322s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 322s Doing full dictionary initialisation 322s Target id: _geom_angle.value 322s Found explicit loop category alias: a for geom_angle 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_sites_fract_transform.vector 322s Found explicit loop category alias: t for atom_sites_fract_transform 322s Target id: _atom_sites_cartn_transform.matrix 322s Target id: _geom_hbond.distance_da 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _space_group_symop.seitz_matrix 322s Target id: _geom_bond.distance 322s Found explicit loop category alias: b for geom_bond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _geom_hbond.distance_dh 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_type_scat.dispersion_imag 322s Found explicit loop category alias: q for atom_type_scat 322s Target id: geom_bond 322s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 322s dmin = ciffile['_geom.bond_distance_min'] 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for i in __loop_range1: 322s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for j in __loop_range2: 322s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 322s continue 322s 322s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 322s 322s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 322s continue 322s 322s 322s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 322s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 322s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 322s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 322s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 322s 322s 322s 322s 322s 322s 322s Target id: _cell.volume 322s Found explicit loop category alias: c for cell 322s Target id: _refln.sin_theta_over_lambda 322s Found explicit loop category alias: r for refln 322s Target id: _refln.b_calc 322s Target id: geom_angle 322s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 322s dmin = ciffile['_geom.bond_distance_min'] 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for i in __loop_range1: 322s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for j in __loop_range2: 322s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 322s continue 322s 322s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 322s 322s d1 = numpy.linalg.norm( v1) 322s 322s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 322s continue 322s 322s 322s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 322s 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range3 = range(len(ciffile[__pycitems[0]])) 322s __loop_range3 = [a for a in __loop_range3 if a > j] 322s for k in __loop_range3: 322s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 322s continue 322s 322s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 322s 322s d2 = numpy.linalg.norm( v2) 322s 322s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 322s continue 322s 322s 322s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 322s 322s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 322s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 322s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 322s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 322s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 322s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 322s 322s 322s 322s 322s 322s 322s 322s 322s Target id: _atom_sites_cartn_transform.mat_31 322s Target id: _atom_sites_fract_transform.matrix 322s Found explicit loop category alias: a for atom_sites_fract_transform 322s Target id: _refln.b_meas 322s Target id: _exptl_crystal.density_diffrn 322s Target id: _reflns_shell.d_res_limits 322s Found explicit loop category alias: s for reflns_shell 322s Target id: _refln.phase_calc 322s Target id: _cell.vector_c 322s Target id: _diffrn_refln.hkl 322s Found explicit loop category alias: a for diffrn_refln 322s Target id: _atom_site.type_symbol 322s Target id: _reflns.limit_max 322s Found explicit loop category alias: t for reflns 322s Target id: _cell.reciprocal_angle_gamma 322s Found explicit loop category alias: c for cell 322s Target id: _refine_diff.density_rms 322s Target id: _model_site.radius_bond 322s Found explicit loop category alias: m for model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s Target id: _atom_site_aniso.matrix_u 322s Found explicit loop category alias: a for atom_site_aniso 322s Target id: _refln.intensity_calc 322s Target id: _cell.atomic_mass 322s Target id: _refln.f_squared_meas_su 322s Target id: geom_torsion 322s Syntax error at position 1410, line 86632 token =, value = 322s Surrounding text: .atom_site_label_1 = m1.label 322s .atom_site_label_2 *= m2.label 322s .atom_site_label_3 = m3.label 322s 322s Syntax error in method for geom_torsion; leaving as is 322s ("", 'SyntaxError()') 322s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 322s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 322s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 322s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 322s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 322s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 322s tok = call_errorfunc(self.errorfunc, errtoken, self) 322s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 322s r = errorfunc(token) 322s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 322s raise SyntaxError 322s None 322s Target id: _atom_sites_cartn_transform.mat_32 322s Target id: _space_group_symop.rt 322s Target id: _space_group_symop.t 322s Target id: _model_site.adp_matrix_beta 322s Found explicit loop category alias: m for model_site 322s Set sub_subject to atom_site 322s Set sub_subject to space_group_symop 322s Target id: _refln.form_factor_table 322s Found explicit loop category alias: r for refln 322s Target id: _space_group.crystal_system 322s Target id: _atom_type_scat.dispersion 322s Found explicit loop category alias: s for atom_type_scat 322s Target id: _atom_type_scat.hi_ang_fox_coeffs 322s Found explicit loop category alias: t for atom_type_scat 322s Target id: _refine_diff.density_min 322s Target id: _cell.reciprocal_orthogonal_matrix 322s Target id: _atom_site.fract_xyz 322s Found explicit loop category alias: a for atom_site 322s Target id: _cell.orthogonal_matrix 322s Found explicit loop category alias: c for cell 322s Target id: _diffrn_orient_refln.hkl 322s Found explicit loop category alias: a for diffrn_orient_refln 322s Target id: _atom_sites_cartn_transform.mat_22 322s Target id: _cell.reciprocal_length_c 322s Target id: _refln.f_squared_calc 322s Target id: _atom_type.radius_contact 322s Target id: _geom_contact.distance 322s Found explicit loop category alias: c for geom_contact 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _reflns.limit_min 322s Found explicit loop category alias: t for reflns 322s Target id: _cell.convert_uiso_to_uij 322s Found explicit loop category alias: c for cell 322s Target id: _geom_hbond.angle_dha 322s Found explicit loop category alias: a for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _cell.reciprocal_vector_b 322s Found explicit loop category alias: c for cell 322s Target id: _diffrn_orient_matrix.ubij 322s Found explicit loop category alias: o for diffrn_orient_matrix 322s Target id: geom_contact 322s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 322s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 322s 322s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_model_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for __pi2 in __loop_range2: 322s if ciffile["_model_site.symop"][__pi2]!='1_555': 322s continue 322s 322s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 322s 322s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 322s 322s label = ciffile["_model_site.label"][__pi2] 322s 322s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_space_group_symop.id'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range3 = range(len(ciffile[__pycitems[0]])) 322s for ns in __loop_range3: 322s 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]) 322s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 322s tran = list( StarList([i,j,k])) 322s bxyz = drel_runtime.drel_add(axyz,tran) 322s 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 322s 322s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 322s 322s if dradc: 322s continue 322s 322s 322s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 322s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 322s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 322s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 322s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s 322s Target id: _atom_sites_cartn_transform.mat_13 322s Target id: _refln.d_spacing 322s Target id: _atom_site.cartn_xyz 322s Found explicit loop category alias: a for atom_site 322s Target id: _refine_diff.density_max 322s Target id: _refln.a_calc 322s Target id: _cell.reciprocal_vector_a 322s Found explicit loop category alias: c for cell 322s Target id: _cell.convert_uij_to_betaij 322s Found explicit loop category alias: c for cell 322s Target id: _refln.f_meas_su 322s Target id: _cell_measurement_refln.hkl 322s Found explicit loop category alias: c for cell_measurement_refln 322s Target id: _cell.vector_b 322s Target id: _model_site.radius_contact 322s Found explicit loop category alias: m for model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s Target id: _refine_ls.r_factor_all 322s Target id: _display_colour.rgb 322s Found explicit loop category alias: c for display_colour 322s Target id: _exptl_crystal.f_000 322s Target id: _atom_sites_cartn_transform.mat_11 322s Target id: _cell.reciprocal_length_a 322s Target id: _space_group_symop.r 322s Target id: _atom_site_aniso.type_symbol 322s Target id: _refln.f_squared_meas 322s Target id: _cell.reciprocal_angle_beta 322s Found explicit loop category alias: c for cell 322s Target id: _model_site.type_symbol 322s Target id: _geom_hbond.distance_ha 322s Found explicit loop category alias: g for geom_hbond 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _atom_sites_cartn_transform.mat_23 322s Target id: _exptl_crystal_face.hkl 322s Found explicit loop category alias: f for exptl_crystal_face 322s Target id: _atom_sites_cartn_transform.mat_12 322s Target id: _cell.reciprocal_angle_alpha 322s Found explicit loop category alias: c for cell 322s Target id: _atom_type_scat.dispersion_real 322s Found explicit loop category alias: q for atom_type_scat 322s Target id: _diffrn_standard_refln.hkl 322s Found explicit loop category alias: d for diffrn_standard_refln 322s Target id: _model_site.adp_eigen_system 322s Target id: atom_type 322s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 322s typelist = list() 322s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_atom_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 322s if type not in typelist: 322s typelist = drel_runtime.aug_append(typelist,type) 322s 322s 322s 322s for type in copy(typelist): 322s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 322s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 322s 322s 322s 322s Target id: _atom_sites_cartn_transform.vector 322s Target id: _atom_type.number_in_cell 322s Found explicit loop category alias: t for atom_type 322s Target id: _model_site.fract_xyz 322s Found explicit loop category alias: m for model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_site 322s Target id: _cell.reciprocal_vector_c 322s Found explicit loop category alias: c for cell 322s Target id: _atom_site.tensor_beta 322s Found explicit loop category alias: a for atom_site 322s Target id: _atom_type_scat.cromer_mann_coeffs 322s Found explicit loop category alias: t for atom_type_scat 322s Target id: _atom_site_aniso.matrix_b 322s Found explicit loop category alias: a for atom_site_aniso 322s Target id: _refine_ls.f_calc_precision 322s Target id: _refln.a_meas 322s Target id: _refln.hkl 322s Found explicit loop category alias: r for refln 322s Target id: _atom_sites_cartn_transform.mat_21 322s Target id: _atom_type.key 322s Target id: _atom_site.site_symmetry_multiplicity 322s Found explicit loop category alias: a for atom_site 322s Target id: _diffrn_reflns.limit_min 322s Found explicit loop category alias: t for diffrn_reflns 322s Target id: _cell.reciprocal_metric_tensor 322s Found explicit loop category alias: c for cell 322s Target id: _exptl_crystal.colour 322s Target id: _cell.vector_a 322s Target id: _diffrn_reflns_transf_matrix.tij 322s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 322s Target id: _refln.f_complex 322s Found explicit loop category alias: r for refln 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type_scat 322s Target id: _space_group.multiplicity 322s Target id: _refln.f_calc 322s Target id: _refln.f_meas 322s Target id: _cell.reciprocal_length_b 322s Target id: model_site 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s Found category used as item tag: subscribing 322s Set sub_subject to atom_type 322s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 322s atomlist = list() 322s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_atom_site.label'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range1 = range(len(ciffile[__pycitems[0]])) 322s for __pi1 in __loop_range1: 322s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 322s 322s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 322s 322s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 322s 322s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 322s 322s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 322s 322s 322s molelist = list() 322s dmin = ciffile['_geom.bond_distance_min'] 322s m = 0 322s n = 0 322s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 322s if m1!=0: 322s continue 322s 322s m = drel_runtime.aug_add(m,1) 322s 322s n = drel_runtime.aug_add(n,1) 322s 322s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 322s 322s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 322s 322s while True: 322s connect = "no" 322s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 322s if m2!=m: 322s continue 322s 322s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 322s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 322s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 322s print('names in cat = %s' % repr(__pyallitems)) 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('names in cat -> %s' % repr(__pycitems)) 322s if len(__pycitems)==0: 322s __pydummy = ciffile['_space_group_symop.id'] 322s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 322s print('After category creation, names in cat ->' + repr(__pycitems)) 322s 322s __loop_range2 = range(len(ciffile[__pycitems[0]])) 322s for ns in __loop_range2: 322s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 322s bxyz,tran = Closest( axyz,a2,ciffile) 322s 322s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 322s 322s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 322s 322s if d>dmin and d 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 }"] 324s 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 }'] 324s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 324s def Symop (n,t,ciffile): 324s d = drel_runtime.drel_add(t,5) 324s 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])) 324s 324s 324s return Symop 324s 324s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 324s def Closest (v,w,ciffile): 324s d = numpy.subtract(v,w) 324s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 324s 324s Closest = list( [drel_runtime.drel_add(v,t),t]) 324s 324s 324s return Closest 324s 324s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 324s def SymLat (s,ciffile): 324s if s[0]==' ': 324s v = StarList([5,5,5]) 324s 324s else: 324s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 324s 324s SymLat = numpy.subtract(v,5) 324s 324s 324s return SymLat 324s 324s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 324s def SymKey (s,ciffile): 324s if s=='.': 324s n = 1 324s 324s else: 324s n = int( s[0]) 324s 324s SymKey = n 324s 324s 324s return SymKey 324s 324s Set sub_subject to space_group_symop 324s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 324s def SymEquiv (c,x,ciffile): 324s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 324s 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)) 324s 324s 324s return SymEquiv 324s 324s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 324s def AtomType (s,ciffile): 324s m = len( s) 324s n = 1 324s 324s if m>1 and s[1] not in '0123456789': 324s n = 2 324s 324s 324s if m>2 and s[2] in '+-': 324s n = 3 324s 324s 324s if m>3 and s[3] in '+-': 324s n = 4 324s 324s 324s AtomType = s[0:n] 324s 324s 324s return AtomType 324s 324s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 324s def SeitzFromJones (j,ciffile): 324s joneschrs = "123456xyz/,+- " 324s 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') 324s 324s axis = 0 324s 324s sign = 1 324s 324s inum = 0 324s 324s for i in range(0,numpy.subtract(len( j),1)+1,1): 324s c = j[i] 324s if c not in joneschrs: 324s print( 'illegal char in symmetry xyz') 324s 324s 324s if c==' ': 324s continue 324s 324s 324s if c==',': 324s axis = drel_runtime.aug_add(axis,1) 324s inum = 0 324s 324s sign = 1 324s 324s 324s elif c=='+': 324s sign = drel_runtime.drel_dot(+1,1) 324s 324s elif c=='-': 324s sign = drel_runtime.drel_dot(-1,1) 324s 324s elif c=='x': 324s s[axis,0] = sign 324s 324s elif c=='y': 324s s[axis,1] = sign 324s 324s elif c=='z': 324s s[axis,2] = sign 324s 324s else: 324s if inum==0: 324s m = int( c) 324s 324s if inum==1 and c!='/': 324s print( 'illegal num in symmetry xyz') 324s 324s 324s if inum==2: 324s n = int( c) 324s if n==5: 324s print( 'illegal translation in symmetry xyz') 324s 324s 324s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 324s 324s sign = 1 324s 324s 324s 324s inum = drel_runtime.aug_add(inum,1) 324s 324s 324s 324s 324s 324s SeitzFromJones = s 324s 324s 324s return SeitzFromJones 324s 324s CIF_CORE3.0.06 is a DDLm dictionary 324s Import mode All applied to following frames 324s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 324s TEMPL_ATTR1.4.08 is a DDLm dictionary 324s Import mode All applied to following frames 324s [] 324s Loopable cats:[] 324s Expansion list:{} 324s Expansion cat/obj values: {} 324s Keys for categories{} 324s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 324s COM_VAL1.4.05 is a DDLm dictionary 324s Import mode All applied to following frames 324s [] 324s Loopable cats:[] 324s Expansion list:{} 324s Expansion cat/obj values: {} 324s Keys for categories{} 324s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 324s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 324s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 324s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 324s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 324s Doing full dictionary initialisation 324s Target id: _geom_angle.value 324s Found explicit loop category alias: a for geom_angle 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _atom_sites_fract_transform.vector 324s Found explicit loop category alias: t for atom_sites_fract_transform 324s Target id: _atom_sites_cartn_transform.matrix 324s Target id: _geom_hbond.distance_da 324s Found explicit loop category alias: g for geom_hbond 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _space_group_symop.seitz_matrix 324s Target id: _geom_bond.distance 324s Found explicit loop category alias: b for geom_bond 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _geom_hbond.distance_dh 324s Found explicit loop category alias: g for geom_hbond 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _atom_type_scat.dispersion_imag 324s Found explicit loop category alias: q for atom_type_scat 324s Target id: geom_bond 324s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 324s dmin = ciffile['_geom.bond_distance_min'] 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range1 = range(len(ciffile[__pycitems[0]])) 324s for i in __loop_range1: 324s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range2 = range(len(ciffile[__pycitems[0]])) 324s for j in __loop_range2: 324s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 324s continue 324s 324s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 324s 324s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 324s continue 324s 324s 324s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 324s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 324s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 324s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 324s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 324s 324s 324s 324s 324s 324s 324s Target id: _cell.volume 324s Found explicit loop category alias: c for cell 324s Target id: _refln.sin_theta_over_lambda 324s Found explicit loop category alias: r for refln 324s Target id: _refln.b_calc 324s Target id: geom_angle 324s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 324s dmin = ciffile['_geom.bond_distance_min'] 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range1 = range(len(ciffile[__pycitems[0]])) 324s for i in __loop_range1: 324s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range2 = range(len(ciffile[__pycitems[0]])) 324s for j in __loop_range2: 324s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 324s continue 324s 324s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 324s 324s d1 = numpy.linalg.norm( v1) 324s 324s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 324s continue 324s 324s 324s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 324s 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range3 = range(len(ciffile[__pycitems[0]])) 324s __loop_range3 = [a for a in __loop_range3 if a > j] 324s for k in __loop_range3: 324s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 324s continue 324s 324s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 324s 324s d2 = numpy.linalg.norm( v2) 324s 324s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 324s continue 324s 324s 324s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 324s 324s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 324s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 324s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 324s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 324s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 324s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 324s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 324s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 324s 324s 324s 324s 324s 324s 324s 324s 324s Target id: _atom_sites_cartn_transform.mat_31 324s Target id: _atom_sites_fract_transform.matrix 324s Found explicit loop category alias: a for atom_sites_fract_transform 324s Target id: _refln.b_meas 324s Target id: _exptl_crystal.density_diffrn 324s Target id: _reflns_shell.d_res_limits 324s Found explicit loop category alias: s for reflns_shell 324s Target id: _refln.phase_calc 324s Target id: _cell.vector_c 324s Target id: _diffrn_refln.hkl 324s Found explicit loop category alias: a for diffrn_refln 324s Target id: _atom_site.type_symbol 324s Target id: _reflns.limit_max 324s Found explicit loop category alias: t for reflns 324s Target id: _cell.reciprocal_angle_gamma 324s Found explicit loop category alias: c for cell 324s Target id: _refine_diff.density_rms 324s Target id: _model_site.radius_bond 324s Found explicit loop category alias: m for model_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_type 324s Target id: _atom_site_aniso.matrix_u 324s Found explicit loop category alias: a for atom_site_aniso 324s Target id: _refln.intensity_calc 324s Target id: _cell.atomic_mass 324s Target id: _refln.f_squared_meas_su 324s Target id: geom_torsion 324s Syntax error at position 1410, line 92686 token =, value = 324s Surrounding text: .atom_site_label_1 = m1.label 324s .atom_site_label_2 *= m2.label 324s .atom_site_label_3 = m3.label 324s 324s Syntax error in method for geom_torsion; leaving as is 324s ("", 'SyntaxError()') 324s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 324s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 324s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 324s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 324s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 324s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 324s tok = call_errorfunc(self.errorfunc, errtoken, self) 324s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 324s r = errorfunc(token) 324s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 324s raise SyntaxError 324s None 324s Target id: _atom_sites_cartn_transform.mat_32 324s Target id: _space_group_symop.rt 324s Target id: _space_group_symop.t 324s Target id: _model_site.adp_matrix_beta 324s Found explicit loop category alias: m for model_site 324s Set sub_subject to atom_site 324s Set sub_subject to space_group_symop 324s Target id: _refln.form_factor_table 324s Found explicit loop category alias: r for refln 324s Target id: _space_group.crystal_system 324s Target id: _atom_type_scat.dispersion 324s Found explicit loop category alias: s for atom_type_scat 324s Target id: _atom_type_scat.hi_ang_fox_coeffs 324s Found explicit loop category alias: t for atom_type_scat 324s Target id: _refine_diff.density_min 324s Target id: _cell.reciprocal_orthogonal_matrix 324s Target id: _atom_site.fract_xyz 324s Found explicit loop category alias: a for atom_site 324s Target id: _cell.orthogonal_matrix 324s Found explicit loop category alias: c for cell 324s Target id: _diffrn_orient_refln.hkl 324s Found explicit loop category alias: a for diffrn_orient_refln 324s Target id: _atom_sites_cartn_transform.mat_22 324s Target id: _cell.reciprocal_length_c 324s Target id: _refln.f_squared_calc 324s Target id: _atom_type.radius_contact 324s Target id: _geom_contact.distance 324s Found explicit loop category alias: c for geom_contact 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _reflns.limit_min 324s Found explicit loop category alias: t for reflns 324s Target id: _cell.convert_uiso_to_uij 324s Found explicit loop category alias: c for cell 324s Target id: _geom_hbond.angle_dha 324s Found explicit loop category alias: a for geom_hbond 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _cell.reciprocal_vector_b 324s Found explicit loop category alias: c for cell 324s Target id: _diffrn_orient_matrix.ubij 324s Found explicit loop category alias: o for diffrn_orient_matrix 324s Target id: geom_contact 324s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range1 = range(len(ciffile[__pycitems[0]])) 324s for __pi1 in __loop_range1: 324s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 324s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 324s 324s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_model_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range2 = range(len(ciffile[__pycitems[0]])) 324s for __pi2 in __loop_range2: 324s if ciffile["_model_site.symop"][__pi2]!='1_555': 324s continue 324s 324s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 324s 324s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 324s 324s label = ciffile["_model_site.label"][__pi2] 324s 324s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_space_group_symop.id'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range3 = range(len(ciffile[__pycitems[0]])) 324s for ns in __loop_range3: 324s 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]) 324s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 324s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 324s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 324s tran = list( StarList([i,j,k])) 324s bxyz = drel_runtime.drel_add(axyz,tran) 324s 324s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 324s 324s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 324s 324s if dradc: 324s continue 324s 324s 324s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 324s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 324s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 324s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 324s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 324s 324s 324s 324s 324s 324s 324s 324s 324s 324s 324s 324s 324s Target id: _atom_sites_cartn_transform.mat_13 324s Target id: _refln.d_spacing 324s Target id: _atom_site.cartn_xyz 324s Found explicit loop category alias: a for atom_site 324s Target id: _refine_diff.density_max 324s Target id: _refln.a_calc 324s Target id: _cell.reciprocal_vector_a 324s Found explicit loop category alias: c for cell 324s Target id: _cell.convert_uij_to_betaij 324s Found explicit loop category alias: c for cell 324s Target id: _refln.f_meas_su 324s Target id: _cell_measurement_refln.hkl 324s Found explicit loop category alias: c for cell_measurement_refln 324s Target id: _cell.vector_b 324s Target id: _model_site.radius_contact 324s Found explicit loop category alias: m for model_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_type 324s Target id: _refine_ls.r_factor_all 324s Target id: _display_colour.rgb 324s Found explicit loop category alias: c for display_colour 324s Target id: _exptl_crystal.f_000 324s Target id: _atom_sites_cartn_transform.mat_11 324s Target id: _cell.reciprocal_length_a 324s Target id: _space_group_symop.r 324s Target id: _atom_site_aniso.type_symbol 324s Target id: _refln.f_squared_meas 324s Target id: _cell.reciprocal_angle_beta 324s Found explicit loop category alias: c for cell 324s Target id: _model_site.type_symbol 324s Target id: _geom_hbond.distance_ha 324s Found explicit loop category alias: g for geom_hbond 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _atom_sites_cartn_transform.mat_23 324s Target id: _exptl_crystal_face.hkl 324s Found explicit loop category alias: f for exptl_crystal_face 324s Target id: _atom_sites_cartn_transform.mat_12 324s Target id: _cell.reciprocal_angle_alpha 324s Found explicit loop category alias: c for cell 324s Target id: _atom_type_scat.dispersion_real 324s Found explicit loop category alias: q for atom_type_scat 324s Target id: _diffrn_standard_refln.hkl 324s Found explicit loop category alias: d for diffrn_standard_refln 324s Target id: _model_site.adp_eigen_system 324s Target id: atom_type 324s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 324s typelist = list() 324s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_atom_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range1 = range(len(ciffile[__pycitems[0]])) 324s for __pi1 in __loop_range1: 324s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 324s if type not in typelist: 324s typelist = drel_runtime.aug_append(typelist,type) 324s 324s 324s 324s for type in copy(typelist): 324s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 324s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 324s 324s 324s 324s Target id: _atom_sites_cartn_transform.vector 324s Target id: _atom_type.number_in_cell 324s Found explicit loop category alias: t for atom_type 324s Target id: _model_site.fract_xyz 324s Found explicit loop category alias: m for model_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_site 324s Target id: _cell.reciprocal_vector_c 324s Found explicit loop category alias: c for cell 324s Target id: _atom_site.tensor_beta 324s Found explicit loop category alias: a for atom_site 324s Target id: _atom_type_scat.cromer_mann_coeffs 324s Found explicit loop category alias: t for atom_type_scat 324s Target id: _atom_site_aniso.matrix_b 324s Found explicit loop category alias: a for atom_site_aniso 324s Target id: _refine_ls.f_calc_precision 324s Target id: _refln.a_meas 324s Target id: _refln.hkl 324s Found explicit loop category alias: r for refln 324s Target id: _atom_sites_cartn_transform.mat_21 324s Target id: _atom_type.key 324s Target id: _atom_site.site_symmetry_multiplicity 324s Found explicit loop category alias: a for atom_site 324s Target id: _diffrn_reflns.limit_min 324s Found explicit loop category alias: t for diffrn_reflns 324s Target id: _cell.reciprocal_metric_tensor 324s Found explicit loop category alias: c for cell 324s Target id: _exptl_crystal.colour 324s Target id: _cell.vector_a 324s Target id: _diffrn_reflns_transf_matrix.tij 324s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 324s Target id: _refln.f_complex 324s Found explicit loop category alias: r for refln 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_type_scat 324s Target id: _space_group.multiplicity 324s Target id: _refln.f_calc 324s Target id: _refln.f_meas 324s Target id: _cell.reciprocal_length_b 324s Target id: model_site 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_type 324s Found category used as item tag: subscribing 324s Set sub_subject to atom_type 324s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 324s atomlist = list() 324s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_atom_site.label'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range1 = range(len(ciffile[__pycitems[0]])) 324s for __pi1 in __loop_range1: 324s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 324s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 324s 324s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 324s 324s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 324s 324s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 324s 324s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 324s 324s 324s molelist = list() 324s dmin = ciffile['_geom.bond_distance_min'] 324s m = 0 324s n = 0 324s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 324s if m1!=0: 324s continue 324s 324s m = drel_runtime.aug_add(m,1) 324s 324s n = drel_runtime.aug_add(n,1) 324s 324s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 324s 324s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 324s 324s while True: 324s connect = "no" 324s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 324s if m2!=m: 324s continue 324s 324s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 324s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 324s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 324s print('names in cat = %s' % repr(__pyallitems)) 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('names in cat -> %s' % repr(__pycitems)) 324s if len(__pycitems)==0: 324s __pydummy = ciffile['_space_group_symop.id'] 324s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 324s print('After category creation, names in cat ->' + repr(__pycitems)) 324s 324s __loop_range2 = range(len(ciffile[__pycitems[0]])) 324s for ns in __loop_range2: 324s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 324s bxyz,tran = Closest( axyz,a2,ciffile) 324s 324s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 324s 324s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 324s 324s if d>dmin and d 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 }"] 325s 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 }'] 325s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 325s def Symop (n,t,ciffile): 325s d = drel_runtime.drel_add(t,5) 325s 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])) 325s 325s 325s return Symop 325s 325s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 325s def Closest (v,w,ciffile): 325s d = numpy.subtract(v,w) 325s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 325s 325s Closest = list( [drel_runtime.drel_add(v,t),t]) 325s 325s 325s return Closest 325s 325s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 325s def SymLat (s,ciffile): 325s if s[0]==' ': 325s v = StarList([5,5,5]) 325s 325s else: 325s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 325s 325s SymLat = numpy.subtract(v,5) 325s 325s 325s return SymLat 325s 325s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 325s def SymKey (s,ciffile): 325s if s=='.': 325s n = 1 325s 325s else: 325s n = int( s[0]) 325s 325s SymKey = n 325s 325s 325s return SymKey 325s 325s Set sub_subject to space_group_symop 325s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 325s def SymEquiv (c,x,ciffile): 325s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 325s 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)) 325s 325s 325s return SymEquiv 325s 325s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 325s def AtomType (s,ciffile): 325s m = len( s) 325s n = 1 325s 325s if m>1 and s[1] not in '0123456789': 325s n = 2 325s 325s 325s if m>2 and s[2] in '+-': 325s n = 3 325s 325s 325s if m>3 and s[3] in '+-': 325s n = 4 325s 325s 325s AtomType = s[0:n] 325s 325s 325s return AtomType 325s 325s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 325s def SeitzFromJones (j,ciffile): 325s joneschrs = "123456xyz/,+- " 325s 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') 325s 325s axis = 0 325s 325s sign = 1 325s 325s inum = 0 325s 325s for i in range(0,numpy.subtract(len( j),1)+1,1): 325s c = j[i] 325s if c not in joneschrs: 325s print( 'illegal char in symmetry xyz') 325s 325s 325s if c==' ': 325s continue 325s 325s 325s if c==',': 325s axis = drel_runtime.aug_add(axis,1) 325s inum = 0 325s 325s sign = 1 325s 325s 325s elif c=='+': 325s sign = drel_runtime.drel_dot(+1,1) 325s 325s elif c=='-': 325s sign = drel_runtime.drel_dot(-1,1) 325s 325s elif c=='x': 325s s[axis,0] = sign 325s 325s elif c=='y': 325s s[axis,1] = sign 325s 325s elif c=='z': 325s s[axis,2] = sign 325s 325s else: 325s if inum==0: 325s m = int( c) 325s 325s if inum==1 and c!='/': 325s print( 'illegal num in symmetry xyz') 325s 325s 325s if inum==2: 325s n = int( c) 325s if n==5: 325s print( 'illegal translation in symmetry xyz') 325s 325s 325s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 325s 325s sign = 1 325s 325s 325s 325s inum = drel_runtime.aug_add(inum,1) 325s 325s 325s 325s 325s 325s SeitzFromJones = s 325s 325s 325s return SeitzFromJones 325s 325s demo_dic0.1.1 is a DDLm dictionary 325s Import mode All applied to following frames 325s [] 325s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 325s Expansion list:{} 325s Expansion cat/obj values: {} 325s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 325s Doing full dictionary initialisation 325s Target id: _array_structure_list.id 325s Target id: _axis.vector 325s Target id: _diffrn_detector_monolithic_element.key 325s Target id: _diffrn_scan_axis.key 325s Target id: _full_frame.frame_id 325s Target id: _axis.vector[2] 325s Target id: scan_array_data 325s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 325s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 325s 325s 325s 325s Target id: _diffrn_scan_simple.axis_id 325s Found explicit loop category alias: dss for diffrn_scan_simple 325s Target id: _diffrn_scan.number_of_scanned_axes 325s Found explicit loop category alias: ds for diffrn_scan 325s Target id: simple_data_axis 325s Set sub_subject to diffrn_scan 325s Set sub_subject to full_frame 325s Set sub_subject to diffrn_scan_simple 325s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 325s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_scan_array_data.scan_id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 325s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 325s 325s frame_key = StarList([scan_id,one_frame_id]) 325s 325s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 325s 325s maxprec = 0 325s 325s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_array_structure_list.array_id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for __pi2 in __loop_range2: 325s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 325s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 325s precedence = ciffile["_array_structure_list.precedence"][__pi2] 325s 325s maxprec = max( StarList([maxprec,precedence])) 325s 325s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range3 = range(len(ciffile[__pycitems[0]])) 325s for __pi3 in __loop_range3: 325s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 325s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 325s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 325s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 325s 325s 325s 325s 325s 325s 325s 325s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 325s __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')]}) 325s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 325s 325s 325s 325s 325s Target id: _diffrn_scan.number_of_detectors 325s Target id: diffrn_scan_frame 325s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 325s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 325s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 325s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 325s 325s 325s 325s Target id: _axis.key 325s Target id: _full_frame.id 325s Target id: array_data 325s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 325s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for __pi2 in __loop_range2: 325s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 325s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 325s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 325s 325s 325s 325s 325s Target id: _axis.vector[1] 325s Target id: _diffrn_data_frame.detector_element_key 325s Target id: _axis.offset_convention2 325s Target id: _axis.offset 325s Target id: _diffrn_scan_frame.key 325s Target id: _simple_array_axis.vector_convention2 325s Found explicit loop category alias: saa for simple_array_axis 325s Target id: _diffrn_detector.number_of_elements 325s Found explicit loop category alias: dd for diffrn_detector 325s Target id: _diffrn_detector_element.key 325s Target id: simple_array_axis 325s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 325s seen_sets = list() 325s seen_axes = list() 325s coupled_sets = list() 325s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 325s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 325s 325s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 325s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 325s 325s else: 325s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 325s 325s 325s 325s coupled_axes = list() 325s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for __pi2 in __loop_range2: 325s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 325s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 325s 325s 325s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_axis.id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range2 = range(len(ciffile[__pycitems[0]])) 325s for __pi2 in __loop_range2: 325s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 325s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 325s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 325s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 325s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 325s 325s 325s 325s 325s Target id: diffrn_scan_simple_frames 325s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 325s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 325s print('names in cat = %s' % repr(__pyallitems)) 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('names in cat -> %s' % repr(__pycitems)) 325s if len(__pycitems)==0: 325s __pydummy = ciffile['_scan_array_data.scan_id'] 325s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 325s print('After category creation, names in cat ->' + repr(__pycitems)) 325s 325s __loop_range1 = range(len(ciffile[__pycitems[0]])) 325s for __pi1 in __loop_range1: 325s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 325s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 325s __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)]]}) 325s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 325s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 325s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 325s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 325s __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))])]}) 325s 325s 325s 325s 325s Target id: _axis.vector[3] 325s Target id: _array_structure_list_axis.id 325s Target id: _diffrn_data_frame.key 325s Found explicit loop category alias: ddf for diffrn_data_frame 325s Target id: _scan_array_data.array_data 325s Found explicit loop category alias: sad for scan_array_data 325s Set sub_subject to diffrn_scan 325s Set sub_subject to diffrn_scan_frame 325s Set sub_subject to full_frame 325s Set sub_subject to array_data 325s Target id: _diffrn_scan_simple_frames.id 325s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 325s Target id: _axis.vector_convention2 325s Target id: _diffrn_scan.frame_id_start 325s Found explicit loop category alias: ds for diffrn_scan 325s Target id: _simple_array_axis.offset_convention2 325s Found explicit loop category alias: saa for simple_array_axis 325s Target id: _full_frame.scan_id 325s All recursive calls will set allow_defaults to False 325s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 325s Aliases for _diffrn_detector_monolithic.id: [] 325s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 325s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 325s Aliases for _diffrn_detector.number_of_elements: [] 325s Executing function for _diffrn_detector.number_of_elements: 325s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 325s Function passed variables 'adscq210-sn457' 326s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units'}. 326s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 326s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 326s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 326s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'] 326s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 326s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 326s Turning [1] into string 326s 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']} 326s Set _diffrn_detector.number_of_elements to derived value [1] 326s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s Source dataname set: {'description', 'make', 'diffrn_id', 'gain_setting', 'id', 'number_of_axes', 'number_of_elements', 'layer_thickness'} 326s Target dataname set: {'id'} 326s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 326s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 326s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s 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']} 326s Fixing item order for ['_diffrn_detector_monolithic.id'] 326s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 326s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 326s CIF_CORE3.0.06 is a DDLm dictionary 326s Import mode All applied to following frames 327s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 327s TEMPL_ATTR1.4.08 is a DDLm dictionary 327s Import mode All applied to following frames 327s [] 327s Loopable cats:[] 327s Expansion list:{} 327s Expansion cat/obj values: {} 327s Keys for categories{} 327s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 327s COM_VAL1.4.05 is a DDLm dictionary 327s Import mode All applied to following frames 327s [] 327s Loopable cats:[] 327s Expansion list:{} 327s Expansion cat/obj values: {} 327s Keys for categories{} 327s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 327s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 327s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 327s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 327s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 327s Doing full dictionary initialisation 327s Target id: _geom_angle.value 327s Found explicit loop category alias: a for geom_angle 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _atom_sites_fract_transform.vector 327s Found explicit loop category alias: t for atom_sites_fract_transform 327s Target id: _atom_sites_cartn_transform.matrix 327s Target id: _geom_hbond.distance_da 327s Found explicit loop category alias: g for geom_hbond 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _space_group_symop.seitz_matrix 327s Target id: _geom_bond.distance 327s Found explicit loop category alias: b for geom_bond 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _geom_hbond.distance_dh 327s Found explicit loop category alias: g for geom_hbond 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _atom_type_scat.dispersion_imag 327s Found explicit loop category alias: q for atom_type_scat 327s Target id: geom_bond 327s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 327s dmin = ciffile['_geom.bond_distance_min'] 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range1 = range(len(ciffile[__pycitems[0]])) 327s for i in __loop_range1: 327s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range2 = range(len(ciffile[__pycitems[0]])) 327s for j in __loop_range2: 327s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 327s continue 327s 327s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 327s 327s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 327s continue 327s 327s 327s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 327s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 327s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 327s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 327s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 327s 327s 327s 327s 327s 327s 327s Target id: _cell.volume 327s Found explicit loop category alias: c for cell 327s Target id: _refln.sin_theta_over_lambda 327s Found explicit loop category alias: r for refln 327s Target id: _refln.b_calc 327s Target id: geom_angle 327s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 327s dmin = ciffile['_geom.bond_distance_min'] 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range1 = range(len(ciffile[__pycitems[0]])) 327s for i in __loop_range1: 327s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range2 = range(len(ciffile[__pycitems[0]])) 327s for j in __loop_range2: 327s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 327s continue 327s 327s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 327s 327s d1 = numpy.linalg.norm( v1) 327s 327s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 327s continue 327s 327s 327s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 327s 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range3 = range(len(ciffile[__pycitems[0]])) 327s __loop_range3 = [a for a in __loop_range3 if a > j] 327s for k in __loop_range3: 327s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 327s continue 327s 327s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 327s 327s d2 = numpy.linalg.norm( v2) 327s 327s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 327s continue 327s 327s 327s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 327s 327s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 327s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 327s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 327s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 327s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 327s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 327s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 327s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 327s 327s 327s 327s 327s 327s 327s 327s 327s Target id: _atom_sites_cartn_transform.mat_31 327s Target id: _atom_sites_fract_transform.matrix 327s Found explicit loop category alias: a for atom_sites_fract_transform 327s Target id: _refln.b_meas 327s Target id: _exptl_crystal.density_diffrn 327s Target id: _reflns_shell.d_res_limits 327s Found explicit loop category alias: s for reflns_shell 327s Target id: _refln.phase_calc 327s Target id: _cell.vector_c 327s Target id: _diffrn_refln.hkl 327s Found explicit loop category alias: a for diffrn_refln 327s Target id: _atom_site.type_symbol 327s Target id: _reflns.limit_max 327s Found explicit loop category alias: t for reflns 327s Target id: _cell.reciprocal_angle_gamma 327s Found explicit loop category alias: c for cell 327s Target id: _refine_diff.density_rms 327s Target id: _model_site.radius_bond 327s Found explicit loop category alias: m for model_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s Target id: _atom_site_aniso.matrix_u 327s Found explicit loop category alias: a for atom_site_aniso 327s Target id: _refln.intensity_calc 327s Target id: _cell.atomic_mass 327s Target id: _refln.f_squared_meas_su 327s Target id: geom_torsion 327s Syntax error at position 1410, line 99407 token =, value = 327s Surrounding text: .atom_site_label_1 = m1.label 327s .atom_site_label_2 *= m2.label 327s .atom_site_label_3 = m3.label 327s 327s Syntax error in method for geom_torsion; leaving as is 327s ("", 'SyntaxError()') 327s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 327s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 327s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 327s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 327s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 327s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 327s tok = call_errorfunc(self.errorfunc, errtoken, self) 327s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 327s r = errorfunc(token) 327s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 327s raise SyntaxError 327s None 327s Target id: _atom_sites_cartn_transform.mat_32 327s Target id: _space_group_symop.rt 327s Target id: _space_group_symop.t 327s Target id: _model_site.adp_matrix_beta 327s Found explicit loop category alias: m for model_site 327s Set sub_subject to atom_site 327s Set sub_subject to space_group_symop 327s Target id: _refln.form_factor_table 327s Found explicit loop category alias: r for refln 327s Target id: _space_group.crystal_system 327s Target id: _atom_type_scat.dispersion 327s Found explicit loop category alias: s for atom_type_scat 327s Target id: _atom_type_scat.hi_ang_fox_coeffs 327s Found explicit loop category alias: t for atom_type_scat 327s Target id: _refine_diff.density_min 327s Target id: _cell.reciprocal_orthogonal_matrix 327s Target id: _atom_site.fract_xyz 327s Found explicit loop category alias: a for atom_site 327s Target id: _cell.orthogonal_matrix 327s Found explicit loop category alias: c for cell 327s Target id: _diffrn_orient_refln.hkl 327s Found explicit loop category alias: a for diffrn_orient_refln 327s Target id: _atom_sites_cartn_transform.mat_22 327s Target id: _cell.reciprocal_length_c 327s Target id: _refln.f_squared_calc 327s Target id: _atom_type.radius_contact 327s Target id: _geom_contact.distance 327s Found explicit loop category alias: c for geom_contact 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _reflns.limit_min 327s Found explicit loop category alias: t for reflns 327s Target id: _cell.convert_uiso_to_uij 327s Found explicit loop category alias: c for cell 327s Target id: _geom_hbond.angle_dha 327s Found explicit loop category alias: a for geom_hbond 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _cell.reciprocal_vector_b 327s Found explicit loop category alias: c for cell 327s Target id: _diffrn_orient_matrix.ubij 327s Found explicit loop category alias: o for diffrn_orient_matrix 327s Target id: geom_contact 327s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range1 = range(len(ciffile[__pycitems[0]])) 327s for __pi1 in __loop_range1: 327s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 327s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 327s 327s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_model_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range2 = range(len(ciffile[__pycitems[0]])) 327s for __pi2 in __loop_range2: 327s if ciffile["_model_site.symop"][__pi2]!='1_555': 327s continue 327s 327s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 327s 327s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 327s 327s label = ciffile["_model_site.label"][__pi2] 327s 327s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_space_group_symop.id'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range3 = range(len(ciffile[__pycitems[0]])) 327s for ns in __loop_range3: 327s 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]) 327s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 327s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 327s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 327s tran = list( StarList([i,j,k])) 327s bxyz = drel_runtime.drel_add(axyz,tran) 327s 327s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 327s 327s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 327s 327s if dradc: 327s continue 327s 327s 327s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 327s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 327s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 327s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 327s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 327s 327s 327s 327s 327s 327s 327s 327s 327s 327s 327s 327s 327s Target id: _atom_sites_cartn_transform.mat_13 327s Target id: _refln.d_spacing 327s Target id: _atom_site.cartn_xyz 327s Found explicit loop category alias: a for atom_site 327s Target id: _refine_diff.density_max 327s Target id: _refln.a_calc 327s Target id: _cell.reciprocal_vector_a 327s Found explicit loop category alias: c for cell 327s Target id: _cell.convert_uij_to_betaij 327s Found explicit loop category alias: c for cell 327s Target id: _refln.f_meas_su 327s Target id: _cell_measurement_refln.hkl 327s Found explicit loop category alias: c for cell_measurement_refln 327s Target id: _cell.vector_b 327s Target id: _model_site.radius_contact 327s Found explicit loop category alias: m for model_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s Target id: _refine_ls.r_factor_all 327s Target id: _display_colour.rgb 327s Found explicit loop category alias: c for display_colour 327s Target id: _exptl_crystal.f_000 327s Target id: _atom_sites_cartn_transform.mat_11 327s Target id: _cell.reciprocal_length_a 327s Target id: _space_group_symop.r 327s Target id: _atom_site_aniso.type_symbol 327s Target id: _refln.f_squared_meas 327s Target id: _cell.reciprocal_angle_beta 327s Found explicit loop category alias: c for cell 327s Target id: _model_site.type_symbol 327s Target id: _geom_hbond.distance_ha 327s Found explicit loop category alias: g for geom_hbond 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _atom_sites_cartn_transform.mat_23 327s Target id: _exptl_crystal_face.hkl 327s Found explicit loop category alias: f for exptl_crystal_face 327s Target id: _atom_sites_cartn_transform.mat_12 327s Target id: _cell.reciprocal_angle_alpha 327s Found explicit loop category alias: c for cell 327s Target id: _atom_type_scat.dispersion_real 327s Found explicit loop category alias: q for atom_type_scat 327s Target id: _diffrn_standard_refln.hkl 327s Found explicit loop category alias: d for diffrn_standard_refln 327s Target id: _model_site.adp_eigen_system 327s Target id: atom_type 327s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 327s typelist = list() 327s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_atom_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range1 = range(len(ciffile[__pycitems[0]])) 327s for __pi1 in __loop_range1: 327s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 327s if type not in typelist: 327s typelist = drel_runtime.aug_append(typelist,type) 327s 327s 327s 327s for type in copy(typelist): 327s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 327s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 327s 327s 327s 327s Target id: _atom_sites_cartn_transform.vector 327s Target id: _atom_type.number_in_cell 327s Found explicit loop category alias: t for atom_type 327s Target id: _model_site.fract_xyz 327s Found explicit loop category alias: m for model_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_site 327s Target id: _cell.reciprocal_vector_c 327s Found explicit loop category alias: c for cell 327s Target id: _atom_site.tensor_beta 327s Found explicit loop category alias: a for atom_site 327s Target id: _atom_type_scat.cromer_mann_coeffs 327s Found explicit loop category alias: t for atom_type_scat 327s Target id: _atom_site_aniso.matrix_b 327s Found explicit loop category alias: a for atom_site_aniso 327s Target id: _refine_ls.f_calc_precision 327s Target id: _refln.a_meas 327s Target id: _refln.hkl 327s Found explicit loop category alias: r for refln 327s Target id: _atom_sites_cartn_transform.mat_21 327s Target id: _atom_type.key 327s Target id: _atom_site.site_symmetry_multiplicity 327s Found explicit loop category alias: a for atom_site 327s Target id: _diffrn_reflns.limit_min 327s Found explicit loop category alias: t for diffrn_reflns 327s Target id: _cell.reciprocal_metric_tensor 327s Found explicit loop category alias: c for cell 327s Target id: _exptl_crystal.colour 327s Target id: _cell.vector_a 327s Target id: _diffrn_reflns_transf_matrix.tij 327s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 327s Target id: _refln.f_complex 327s Found explicit loop category alias: r for refln 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type_scat 327s Target id: _space_group.multiplicity 327s Target id: _refln.f_calc 327s Target id: _refln.f_meas 327s Target id: _cell.reciprocal_length_b 327s Target id: model_site 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s Found category used as item tag: subscribing 327s Set sub_subject to atom_type 327s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 327s atomlist = list() 327s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_atom_site.label'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range1 = range(len(ciffile[__pycitems[0]])) 327s for __pi1 in __loop_range1: 327s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 327s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 327s 327s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 327s 327s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 327s 327s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 327s 327s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 327s 327s 327s molelist = list() 327s dmin = ciffile['_geom.bond_distance_min'] 327s m = 0 327s n = 0 327s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 327s if m1!=0: 327s continue 327s 327s m = drel_runtime.aug_add(m,1) 327s 327s n = drel_runtime.aug_add(n,1) 327s 327s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 327s 327s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 327s 327s while True: 327s connect = "no" 327s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 327s if m2!=m: 327s continue 327s 327s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 327s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 327s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 327s print('names in cat = %s' % repr(__pyallitems)) 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('names in cat -> %s' % repr(__pycitems)) 327s if len(__pycitems)==0: 327s __pydummy = ciffile['_space_group_symop.id'] 327s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 327s print('After category creation, names in cat ->' + repr(__pycitems)) 327s 327s __loop_range2 = range(len(ciffile[__pycitems[0]])) 327s for ns in __loop_range2: 327s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 327s bxyz,tran = Closest( axyz,a2,ciffile) 327s 327s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 327s 327s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 327s 327s if d>dmin and d 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 }"] 328s 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 }'] 328s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 328s def Symop (n,t,ciffile): 328s d = drel_runtime.drel_add(t,5) 328s 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])) 328s 328s 328s return Symop 328s 328s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 328s def Closest (v,w,ciffile): 328s d = numpy.subtract(v,w) 328s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 328s 328s Closest = list( [drel_runtime.drel_add(v,t),t]) 328s 328s 328s return Closest 328s 328s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 328s def SymLat (s,ciffile): 328s if s[0]==' ': 328s v = StarList([5,5,5]) 328s 328s else: 328s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 328s 328s SymLat = numpy.subtract(v,5) 328s 328s 328s return SymLat 328s 328s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 328s def SymKey (s,ciffile): 328s if s=='.': 328s n = 1 328s 328s else: 328s n = int( s[0]) 328s 328s SymKey = n 328s 328s 328s return SymKey 328s 328s Set sub_subject to space_group_symop 328s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 328s def SymEquiv (c,x,ciffile): 328s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 328s 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)) 328s 328s 328s return SymEquiv 328s 328s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 328s def AtomType (s,ciffile): 328s m = len( s) 328s n = 1 328s 328s if m>1 and s[1] not in '0123456789': 328s n = 2 328s 328s 328s if m>2 and s[2] in '+-': 328s n = 3 328s 328s 328s if m>3 and s[3] in '+-': 328s n = 4 328s 328s 328s AtomType = s[0:n] 328s 328s 328s return AtomType 328s 328s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 328s def SeitzFromJones (j,ciffile): 328s joneschrs = "123456xyz/,+- " 328s 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') 328s 328s axis = 0 328s 328s sign = 1 328s 328s inum = 0 328s 328s for i in range(0,numpy.subtract(len( j),1)+1,1): 328s c = j[i] 328s if c not in joneschrs: 328s print( 'illegal char in symmetry xyz') 328s 328s 328s if c==' ': 328s continue 328s 328s 328s if c==',': 328s axis = drel_runtime.aug_add(axis,1) 328s inum = 0 328s 328s sign = 1 328s 328s 328s elif c=='+': 328s sign = drel_runtime.drel_dot(+1,1) 328s 328s elif c=='-': 328s sign = drel_runtime.drel_dot(-1,1) 328s 328s elif c=='x': 328s s[axis,0] = sign 328s 328s elif c=='y': 328s s[axis,1] = sign 328s 328s elif c=='z': 328s s[axis,2] = sign 328s 328s else: 328s if inum==0: 328s m = int( c) 328s 328s if inum==1 and c!='/': 328s print( 'illegal num in symmetry xyz') 328s 328s 328s if inum==2: 328s n = int( c) 328s if n==5: 328s print( 'illegal translation in symmetry xyz') 328s 328s 328s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 328s 328s sign = 1 328s 328s 328s 328s inum = drel_runtime.aug_add(inum,1) 328s 328s 328s 328s 328s 328s SeitzFromJones = s 328s 328s 328s return SeitzFromJones 328s 328s demo_dic0.1.1 is a DDLm dictionary 328s Import mode All applied to following frames 328s [] 328s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 328s Expansion list:{} 328s Expansion cat/obj values: {} 328s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 328s Doing full dictionary initialisation 328s Target id: _array_structure_list.id 328s Target id: _axis.vector 328s Target id: _diffrn_detector_monolithic_element.key 328s Target id: _diffrn_scan_axis.key 328s Target id: _full_frame.frame_id 328s Target id: _axis.vector[2] 328s Target id: scan_array_data 328s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 328s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 328s 328s 328s 328s Target id: _diffrn_scan_simple.axis_id 328s Found explicit loop category alias: dss for diffrn_scan_simple 328s Target id: _diffrn_scan.number_of_scanned_axes 328s Found explicit loop category alias: ds for diffrn_scan 328s Target id: simple_data_axis 328s Set sub_subject to diffrn_scan 328s Set sub_subject to full_frame 328s Set sub_subject to diffrn_scan_simple 328s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 328s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_scan_array_data.scan_id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 328s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 328s 328s frame_key = StarList([scan_id,one_frame_id]) 328s 328s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 328s 328s maxprec = 0 328s 328s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_array_structure_list.array_id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for __pi2 in __loop_range2: 328s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 328s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 328s precedence = ciffile["_array_structure_list.precedence"][__pi2] 328s 328s maxprec = max( StarList([maxprec,precedence])) 328s 328s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range3 = range(len(ciffile[__pycitems[0]])) 328s for __pi3 in __loop_range3: 328s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 328s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 328s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 328s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 328s 328s 328s 328s 328s 328s 328s 328s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 328s __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')]}) 328s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 328s 328s 328s 328s 328s Target id: _diffrn_scan.number_of_detectors 328s Target id: diffrn_scan_frame 328s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 328s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 328s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 328s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 328s 328s 328s 328s Target id: _axis.key 328s Target id: _full_frame.id 328s Target id: array_data 328s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 328s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for __pi2 in __loop_range2: 328s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 328s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 328s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 328s 328s 328s 328s 328s Target id: _axis.vector[1] 328s Target id: _diffrn_data_frame.detector_element_key 328s Target id: _axis.offset_convention2 328s Target id: _axis.offset 328s Target id: _diffrn_scan_frame.key 328s Target id: _simple_array_axis.vector_convention2 328s Found explicit loop category alias: saa for simple_array_axis 328s Target id: _diffrn_detector.number_of_elements 328s Found explicit loop category alias: dd for diffrn_detector 328s Target id: _diffrn_detector_element.key 328s Target id: simple_array_axis 328s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 328s seen_sets = list() 328s seen_axes = list() 328s coupled_sets = list() 328s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 328s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 328s 328s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 328s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 328s 328s else: 328s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 328s 328s 328s 328s coupled_axes = list() 328s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for __pi2 in __loop_range2: 328s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 328s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 328s 328s 328s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_axis.id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range2 = range(len(ciffile[__pycitems[0]])) 328s for __pi2 in __loop_range2: 328s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 328s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 328s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 328s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 328s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 328s 328s 328s 328s 328s Target id: diffrn_scan_simple_frames 328s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 328s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 328s print('names in cat = %s' % repr(__pyallitems)) 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('names in cat -> %s' % repr(__pycitems)) 328s if len(__pycitems)==0: 328s __pydummy = ciffile['_scan_array_data.scan_id'] 328s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 328s print('After category creation, names in cat ->' + repr(__pycitems)) 328s 328s __loop_range1 = range(len(ciffile[__pycitems[0]])) 328s for __pi1 in __loop_range1: 328s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 328s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 328s __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)]]}) 328s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 328s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 328s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 328s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 328s __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))])]}) 328s 328s 328s 328s 328s Target id: _axis.vector[3] 328s Target id: _array_structure_list_axis.id 328s Target id: _diffrn_data_frame.key 328s Found explicit loop category alias: ddf for diffrn_data_frame 328s Target id: _scan_array_data.array_data 328s Found explicit loop category alias: sad for scan_array_data 328s Set sub_subject to diffrn_scan 328s Set sub_subject to diffrn_scan_frame 328s Set sub_subject to full_frame 328s Set sub_subject to array_data 328s Target id: _diffrn_scan_simple_frames.id 328s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 328s Target id: _axis.vector_convention2 328s Target id: _diffrn_scan.frame_id_start 328s Found explicit loop category alias: ds for diffrn_scan 328s Target id: _simple_array_axis.offset_convention2 328s Found explicit loop category alias: saa for simple_array_axis 328s Target id: _full_frame.scan_id 328s All recursive calls will set allow_defaults to False 328s Recursion watch: call stack: ['_full_frame.id'] 328s Aliases for _full_frame.id: [] 328s **Now constructing category full_frame using DDLm attributes** 328s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 328s Aliases for _diffrn_data_frame.detector_element_key: [] 328s Executing function for _diffrn_data_frame.detector_element_key: 328s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 328s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 328s Function passed variables 'element1' 'adscq210-sn457' 328s Function passed variables 'element1' 'adscq210-sn457' 328s Function passed variables 'element1' 'adscq210-sn457' 328s Function passed variables 'element1' 'adscq210-sn457' 328s Function passed variables 'element1' 'adscq210-sn457' 328s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] 328s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 328s _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']] 328s 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']} 328s 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']] 328s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 328s Aliases for _diffrn_detector_monolithic_element.key: [] 328s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 328s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 328s Aliases for _diffrn_detector_monolithic.id: [] 328s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 328s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 328s Aliases for _diffrn_detector.number_of_elements: [] 328s Executing function for _diffrn_detector.number_of_elements: 328s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 328s Function passed variables 'adscq210-sn457' 328s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units'} 328s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 328s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 328s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 328s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'] 328s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 328s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 328s Turning [1] into string 328s 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']} 328s Set _diffrn_detector.number_of_elements to derived value [1] 328s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s Source dataname set: {'description', 'make', 'diffrn_id', 'gain_setting', 'id', 'number_of_axes', 'number_of_elements', 'layer_thickness'} 328s Target dataname set: {'id'} 328s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 328s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 328s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s 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']} 328s Fixing item order for ['_diffrn_detector_monolithic.id'] 328s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 328s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 328s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 328s Aliases for _diffrn_detector_element.key: [] 328s Executing function for _diffrn_detector_element.key: 328s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 328s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 328s Function passed variables 'element1' 'adscq210-sn457' 328s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 328s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s 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']} 328s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 328s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s Source dataname set: {'reference_center_fast', 'detector_id', 'reference_center_slow', 'id', 'reference_center_units', 'key'} 328s Target dataname set: {'id', 'detector_id', 'key'} 328s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 328s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 328s Source dataname set: {'id'} 328s Target dataname set: {'id', 'detector_id', 'key'} 328s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 328s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 328s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s 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']} 328s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 328s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s 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']} 328s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 328s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s 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']} 328s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 328s **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']} 328s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 328s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 328s Aliases for _diffrn_data_frame.key: [] 328s Executing function for _diffrn_data_frame.key: 328s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 328s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 328s Function passed variables 'scan1' 'frame1' 328s Function passed variables 'scan1' 'frame2' 328s Function passed variables 'scan1' 'frame3' 328s Function passed variables 'scan1' 'frame4' 328s Function passed variables 'scan1' 'frame5' 328s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] 328s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 328s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s 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']} 328s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 328s Source dataname set: {'center_slow', 'binary_id', 'array_section_id', 'details', 'detector_id', 'id', 'center_fast', 'scan_id', 'detector_element_id', 'center_units', 'key', 'array_id', 'detector_element_key'} 328s Target dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_id', 'array_id', 'detector_element_key'} 328s Projecting through following datanames from diffrn_data_frame to full_frame{'binary_id', 'scan_id', 'detector_element_id', 'array_id'} 328s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 328s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 328s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 328s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 328s Source dataname set: {'id', 'detector_id', 'key'} 328s Target dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_id', 'array_id', 'detector_element_key'} 328s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 328s Adding _full_frame.id, found pre-existing names: [] 328s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s 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']} 328s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 328s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 328s _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']] 328s 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']} 328s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 328s _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']] 328s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 328s 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']} 328s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.id'] 328s _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']] 328s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 328s 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']}. 328s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.id', '_full_frame.scan_id'] 328s _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']] 328s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 328s 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']} 328s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.detector_element_id', '_full_frame.id', '_full_frame.scan_id'] 328s _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']] 328s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 328s 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']} 328s Fixing item order for ['_full_frame.id'] 328s **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']} 328s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 329s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s CIF_CORE3.0.06 is a DDLm dictionary 329s Import mode All applied to following frames 329s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 329s TEMPL_ATTR1.4.08 is a DDLm dictionary 329s Import mode All applied to following frames 329s [] 329s Loopable cats:[] 329s Expansion list:{} 329s Expansion cat/obj values: {} 329s Keys for categories{} 329s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 329s COM_VAL1.4.05 is a DDLm dictionary 329s Import mode All applied to following frames 329s [] 329s Loopable cats:[] 329s Expansion list:{} 329s Expansion cat/obj values: {} 329s Keys for categories{} 329s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 329s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 329s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 330s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 330s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 330s Doing full dictionary initialisation 330s Target id: _geom_angle.value 330s Found explicit loop category alias: a for geom_angle 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _atom_sites_fract_transform.vector 330s Found explicit loop category alias: t for atom_sites_fract_transform 330s Target id: _atom_sites_cartn_transform.matrix 330s Target id: _geom_hbond.distance_da 330s Found explicit loop category alias: g for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _space_group_symop.seitz_matrix 330s Target id: _geom_bond.distance 330s Found explicit loop category alias: b for geom_bond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _geom_hbond.distance_dh 330s Found explicit loop category alias: g for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _atom_type_scat.dispersion_imag 330s Found explicit loop category alias: q for atom_type_scat 330s Target id: geom_bond 330s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 330s dmin = ciffile['_geom.bond_distance_min'] 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for i in __loop_range1: 330s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for j in __loop_range2: 330s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 330s continue 330s 330s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 330s 330s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 330s continue 330s 330s 330s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 330s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 330s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 330s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 330s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 330s 330s 330s 330s 330s 330s 330s Target id: _cell.volume 330s Found explicit loop category alias: c for cell 330s Target id: _refln.sin_theta_over_lambda 330s Found explicit loop category alias: r for refln 330s Target id: _refln.b_calc 330s Target id: geom_angle 330s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 330s dmin = ciffile['_geom.bond_distance_min'] 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for i in __loop_range1: 330s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for j in __loop_range2: 330s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 330s continue 330s 330s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 330s 330s d1 = numpy.linalg.norm( v1) 330s 330s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 330s continue 330s 330s 330s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 330s 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range3 = range(len(ciffile[__pycitems[0]])) 330s __loop_range3 = [a for a in __loop_range3 if a > j] 330s for k in __loop_range3: 330s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 330s continue 330s 330s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 330s 330s d2 = numpy.linalg.norm( v2) 330s 330s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 330s continue 330s 330s 330s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 330s 330s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 330s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 330s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 330s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 330s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 330s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 330s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 330s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 330s 330s 330s 330s 330s 330s 330s 330s 330s Target id: _atom_sites_cartn_transform.mat_31 330s Target id: _atom_sites_fract_transform.matrix 330s Found explicit loop category alias: a for atom_sites_fract_transform 330s Target id: _refln.b_meas 330s Target id: _exptl_crystal.density_diffrn 330s Target id: _reflns_shell.d_res_limits 330s Found explicit loop category alias: s for reflns_shell 330s Target id: _refln.phase_calc 330s Target id: _cell.vector_c 330s Target id: _diffrn_refln.hkl 330s Found explicit loop category alias: a for diffrn_refln 330s Target id: _atom_site.type_symbol 330s Target id: _reflns.limit_max 330s Found explicit loop category alias: t for reflns 330s Target id: _cell.reciprocal_angle_gamma 330s Found explicit loop category alias: c for cell 330s Target id: _refine_diff.density_rms 330s Target id: _model_site.radius_bond 330s Found explicit loop category alias: m for model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s Target id: _atom_site_aniso.matrix_u 330s Found explicit loop category alias: a for atom_site_aniso 330s Target id: _refln.intensity_calc 330s Target id: _cell.atomic_mass 330s Target id: _refln.f_squared_meas_su 330s Target id: geom_torsion 330s Syntax error at position 1410, line 106128 token =, value = 330s Surrounding text: .atom_site_label_1 = m1.label 330s .atom_site_label_2 *= m2.label 330s .atom_site_label_3 = m3.label 330s 330s Syntax error in method for geom_torsion; leaving as is 330s ("", 'SyntaxError()') 330s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 330s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 330s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 330s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 330s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 330s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 330s tok = call_errorfunc(self.errorfunc, errtoken, self) 330s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 330s r = errorfunc(token) 330s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 330s raise SyntaxError 330s None 330s Target id: _atom_sites_cartn_transform.mat_32 330s Target id: _space_group_symop.rt 330s Target id: _space_group_symop.t 330s Target id: _model_site.adp_matrix_beta 330s Found explicit loop category alias: m for model_site 330s Set sub_subject to atom_site 330s Set sub_subject to space_group_symop 330s Target id: _refln.form_factor_table 330s Found explicit loop category alias: r for refln 330s Target id: _space_group.crystal_system 330s Target id: _atom_type_scat.dispersion 330s Found explicit loop category alias: s for atom_type_scat 330s Target id: _atom_type_scat.hi_ang_fox_coeffs 330s Found explicit loop category alias: t for atom_type_scat 330s Target id: _refine_diff.density_min 330s Target id: _cell.reciprocal_orthogonal_matrix 330s Target id: _atom_site.fract_xyz 330s Found explicit loop category alias: a for atom_site 330s Target id: _cell.orthogonal_matrix 330s Found explicit loop category alias: c for cell 330s Target id: _diffrn_orient_refln.hkl 330s Found explicit loop category alias: a for diffrn_orient_refln 330s Target id: _atom_sites_cartn_transform.mat_22 330s Target id: _cell.reciprocal_length_c 330s Target id: _refln.f_squared_calc 330s Target id: _atom_type.radius_contact 330s Target id: _geom_contact.distance 330s Found explicit loop category alias: c for geom_contact 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _reflns.limit_min 330s Found explicit loop category alias: t for reflns 330s Target id: _cell.convert_uiso_to_uij 330s Found explicit loop category alias: c for cell 330s Target id: _geom_hbond.angle_dha 330s Found explicit loop category alias: a for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _cell.reciprocal_vector_b 330s Found explicit loop category alias: c for cell 330s Target id: _diffrn_orient_matrix.ubij 330s Found explicit loop category alias: o for diffrn_orient_matrix 330s Target id: geom_contact 330s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for __pi1 in __loop_range1: 330s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 330s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 330s 330s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_model_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for __pi2 in __loop_range2: 330s if ciffile["_model_site.symop"][__pi2]!='1_555': 330s continue 330s 330s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 330s 330s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 330s 330s label = ciffile["_model_site.label"][__pi2] 330s 330s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_space_group_symop.id'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range3 = range(len(ciffile[__pycitems[0]])) 330s for ns in __loop_range3: 330s 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]) 330s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 330s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 330s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 330s tran = list( StarList([i,j,k])) 330s bxyz = drel_runtime.drel_add(axyz,tran) 330s 330s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 330s 330s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 330s 330s if dradc: 330s continue 330s 330s 330s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 330s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 330s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 330s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 330s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s 330s Target id: _atom_sites_cartn_transform.mat_13 330s Target id: _refln.d_spacing 330s Target id: _atom_site.cartn_xyz 330s Found explicit loop category alias: a for atom_site 330s Target id: _refine_diff.density_max 330s Target id: _refln.a_calc 330s Target id: _cell.reciprocal_vector_a 330s Found explicit loop category alias: c for cell 330s Target id: _cell.convert_uij_to_betaij 330s Found explicit loop category alias: c for cell 330s Target id: _refln.f_meas_su 330s Target id: _cell_measurement_refln.hkl 330s Found explicit loop category alias: c for cell_measurement_refln 330s Target id: _cell.vector_b 330s Target id: _model_site.radius_contact 330s Found explicit loop category alias: m for model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s Target id: _refine_ls.r_factor_all 330s Target id: _display_colour.rgb 330s Found explicit loop category alias: c for display_colour 330s Target id: _exptl_crystal.f_000 330s Target id: _atom_sites_cartn_transform.mat_11 330s Target id: _cell.reciprocal_length_a 330s Target id: _space_group_symop.r 330s Target id: _atom_site_aniso.type_symbol 330s Target id: _refln.f_squared_meas 330s Target id: _cell.reciprocal_angle_beta 330s Found explicit loop category alias: c for cell 330s Target id: _model_site.type_symbol 330s Target id: _geom_hbond.distance_ha 330s Found explicit loop category alias: g for geom_hbond 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _atom_sites_cartn_transform.mat_23 330s Target id: _exptl_crystal_face.hkl 330s Found explicit loop category alias: f for exptl_crystal_face 330s Target id: _atom_sites_cartn_transform.mat_12 330s Target id: _cell.reciprocal_angle_alpha 330s Found explicit loop category alias: c for cell 330s Target id: _atom_type_scat.dispersion_real 330s Found explicit loop category alias: q for atom_type_scat 330s Target id: _diffrn_standard_refln.hkl 330s Found explicit loop category alias: d for diffrn_standard_refln 330s Target id: _model_site.adp_eigen_system 330s Target id: atom_type 330s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 330s typelist = list() 330s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_atom_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for __pi1 in __loop_range1: 330s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 330s if type not in typelist: 330s typelist = drel_runtime.aug_append(typelist,type) 330s 330s 330s 330s for type in copy(typelist): 330s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 330s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 330s 330s 330s 330s Target id: _atom_sites_cartn_transform.vector 330s Target id: _atom_type.number_in_cell 330s Found explicit loop category alias: t for atom_type 330s Target id: _model_site.fract_xyz 330s Found explicit loop category alias: m for model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_site 330s Target id: _cell.reciprocal_vector_c 330s Found explicit loop category alias: c for cell 330s Target id: _atom_site.tensor_beta 330s Found explicit loop category alias: a for atom_site 330s Target id: _atom_type_scat.cromer_mann_coeffs 330s Found explicit loop category alias: t for atom_type_scat 330s Target id: _atom_site_aniso.matrix_b 330s Found explicit loop category alias: a for atom_site_aniso 330s Target id: _refine_ls.f_calc_precision 330s Target id: _refln.a_meas 330s Target id: _refln.hkl 330s Found explicit loop category alias: r for refln 330s Target id: _atom_sites_cartn_transform.mat_21 330s Target id: _atom_type.key 330s Target id: _atom_site.site_symmetry_multiplicity 330s Found explicit loop category alias: a for atom_site 330s Target id: _diffrn_reflns.limit_min 330s Found explicit loop category alias: t for diffrn_reflns 330s Target id: _cell.reciprocal_metric_tensor 330s Found explicit loop category alias: c for cell 330s Target id: _exptl_crystal.colour 330s Target id: _cell.vector_a 330s Target id: _diffrn_reflns_transf_matrix.tij 330s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 330s Target id: _refln.f_complex 330s Found explicit loop category alias: r for refln 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type_scat 330s Target id: _space_group.multiplicity 330s Target id: _refln.f_calc 330s Target id: _refln.f_meas 330s Target id: _cell.reciprocal_length_b 330s Target id: model_site 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s Found category used as item tag: subscribing 330s Set sub_subject to atom_type 330s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 330s atomlist = list() 330s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_atom_site.label'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range1 = range(len(ciffile[__pycitems[0]])) 330s for __pi1 in __loop_range1: 330s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 330s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 330s 330s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 330s 330s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 330s 330s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 330s 330s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 330s 330s 330s molelist = list() 330s dmin = ciffile['_geom.bond_distance_min'] 330s m = 0 330s n = 0 330s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 330s if m1!=0: 330s continue 330s 330s m = drel_runtime.aug_add(m,1) 330s 330s n = drel_runtime.aug_add(n,1) 330s 330s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 330s 330s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 330s 330s while True: 330s connect = "no" 330s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 330s if m2!=m: 330s continue 330s 330s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 330s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 330s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 330s print('names in cat = %s' % repr(__pyallitems)) 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('names in cat -> %s' % repr(__pycitems)) 330s if len(__pycitems)==0: 330s __pydummy = ciffile['_space_group_symop.id'] 330s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 330s print('After category creation, names in cat ->' + repr(__pycitems)) 330s 330s __loop_range2 = range(len(ciffile[__pycitems[0]])) 330s for ns in __loop_range2: 330s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 330s bxyz,tran = Closest( axyz,a2,ciffile) 330s 330s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 330s 330s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 330s 330s if d>dmin and d 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 }"] 331s 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 }'] 331s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 331s def Symop (n,t,ciffile): 331s d = drel_runtime.drel_add(t,5) 331s 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])) 331s 331s 331s return Symop 331s 331s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 331s def Closest (v,w,ciffile): 331s d = numpy.subtract(v,w) 331s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 331s 331s Closest = list( [drel_runtime.drel_add(v,t),t]) 331s 331s 331s return Closest 331s 331s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 331s def SymLat (s,ciffile): 331s if s[0]==' ': 331s v = StarList([5,5,5]) 331s 331s else: 331s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 331s 331s SymLat = numpy.subtract(v,5) 331s 331s 331s return SymLat 331s 331s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 331s def SymKey (s,ciffile): 331s if s=='.': 331s n = 1 331s 331s else: 331s n = int( s[0]) 331s 331s SymKey = n 331s 331s 331s return SymKey 331s 331s Set sub_subject to space_group_symop 331s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 331s def SymEquiv (c,x,ciffile): 331s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 331s 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)) 331s 331s 331s return SymEquiv 331s 331s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 331s def AtomType (s,ciffile): 331s m = len( s) 331s n = 1 331s 331s if m>1 and s[1] not in '0123456789': 331s n = 2 331s 331s 331s if m>2 and s[2] in '+-': 331s n = 3 331s 331s 331s if m>3 and s[3] in '+-': 331s n = 4 331s 331s 331s AtomType = s[0:n] 331s 331s 331s return AtomType 331s 331s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 331s def SeitzFromJones (j,ciffile): 331s joneschrs = "123456xyz/,+- " 331s 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') 331s 331s axis = 0 331s 331s sign = 1 331s 331s inum = 0 331s 331s for i in range(0,numpy.subtract(len( j),1)+1,1): 331s c = j[i] 331s if c not in joneschrs: 331s print( 'illegal char in symmetry xyz') 331s 331s 331s if c==' ': 331s continue 331s 331s 331s if c==',': 331s axis = drel_runtime.aug_add(axis,1) 331s inum = 0 331s 331s sign = 1 331s 331s 331s elif c=='+': 331s sign = drel_runtime.drel_dot(+1,1) 331s 331s elif c=='-': 331s sign = drel_runtime.drel_dot(-1,1) 331s 331s elif c=='x': 331s s[axis,0] = sign 331s 331s elif c=='y': 331s s[axis,1] = sign 331s 331s elif c=='z': 331s s[axis,2] = sign 331s 331s else: 331s if inum==0: 331s m = int( c) 331s 331s if inum==1 and c!='/': 331s print( 'illegal num in symmetry xyz') 331s 331s 331s if inum==2: 331s n = int( c) 331s if n==5: 331s print( 'illegal translation in symmetry xyz') 331s 331s 331s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 331s 331s sign = 1 331s 331s 331s 331s inum = drel_runtime.aug_add(inum,1) 331s 331s 331s 331s 331s 331s SeitzFromJones = s 331s 331s 331s return SeitzFromJones 331s 331s CIF_CORE3.0.06 is a DDLm dictionary 331s Import mode All applied to following frames 332s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 332s TEMPL_ATTR1.4.08 is a DDLm dictionary 332s Import mode All applied to following frames 332s [] 332s Loopable cats:[] 332s Expansion list:{} 332s Expansion cat/obj values: {} 332s Keys for categories{} 332s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 332s COM_VAL1.4.05 is a DDLm dictionary 332s Import mode All applied to following frames 332s [] 332s Loopable cats:[] 332s Expansion list:{} 332s Expansion cat/obj values: {} 332s Keys for categories{} 332s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 332s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 332s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 332s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 332s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 332s Doing full dictionary initialisation 332s Target id: _geom_angle.value 332s Found explicit loop category alias: a for geom_angle 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _atom_sites_fract_transform.vector 332s Found explicit loop category alias: t for atom_sites_fract_transform 332s Target id: _atom_sites_cartn_transform.matrix 332s Target id: _geom_hbond.distance_da 332s Found explicit loop category alias: g for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _space_group_symop.seitz_matrix 332s Target id: _geom_bond.distance 332s Found explicit loop category alias: b for geom_bond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _geom_hbond.distance_dh 332s Found explicit loop category alias: g for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _atom_type_scat.dispersion_imag 332s Found explicit loop category alias: q for atom_type_scat 332s Target id: geom_bond 332s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 332s dmin = ciffile['_geom.bond_distance_min'] 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for i in __loop_range1: 332s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for j in __loop_range2: 332s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 332s continue 332s 332s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 332s 332s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 332s continue 332s 332s 332s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 332s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 332s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 332s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 332s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 332s 332s 332s 332s 332s 332s 332s Target id: _cell.volume 332s Found explicit loop category alias: c for cell 332s Target id: _refln.sin_theta_over_lambda 332s Found explicit loop category alias: r for refln 332s Target id: _refln.b_calc 332s Target id: geom_angle 332s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 332s dmin = ciffile['_geom.bond_distance_min'] 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for i in __loop_range1: 332s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for j in __loop_range2: 332s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 332s continue 332s 332s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 332s 332s d1 = numpy.linalg.norm( v1) 332s 332s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 332s continue 332s 332s 332s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 332s 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range3 = range(len(ciffile[__pycitems[0]])) 332s __loop_range3 = [a for a in __loop_range3 if a > j] 332s for k in __loop_range3: 332s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 332s continue 332s 332s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 332s 332s d2 = numpy.linalg.norm( v2) 332s 332s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 332s continue 332s 332s 332s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 332s 332s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 332s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 332s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 332s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 332s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 332s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 332s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 332s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 332s 332s 332s 332s 332s 332s 332s 332s 332s Target id: _atom_sites_cartn_transform.mat_31 332s Target id: _atom_sites_fract_transform.matrix 332s Found explicit loop category alias: a for atom_sites_fract_transform 332s Target id: _refln.b_meas 332s Target id: _exptl_crystal.density_diffrn 332s Target id: _reflns_shell.d_res_limits 332s Found explicit loop category alias: s for reflns_shell 332s Target id: _refln.phase_calc 332s Target id: _cell.vector_c 332s Target id: _diffrn_refln.hkl 332s Found explicit loop category alias: a for diffrn_refln 332s Target id: _atom_site.type_symbol 332s Target id: _reflns.limit_max 332s Found explicit loop category alias: t for reflns 332s Target id: _cell.reciprocal_angle_gamma 332s Found explicit loop category alias: c for cell 332s Target id: _refine_diff.density_rms 332s Target id: _model_site.radius_bond 332s Found explicit loop category alias: m for model_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type 332s Target id: _atom_site_aniso.matrix_u 332s Found explicit loop category alias: a for atom_site_aniso 332s Target id: _refln.intensity_calc 332s Target id: _cell.atomic_mass 332s Target id: _refln.f_squared_meas_su 332s Target id: geom_torsion 332s Syntax error at position 1410, line 112182 token =, value = 332s Surrounding text: .atom_site_label_1 = m1.label 332s .atom_site_label_2 *= m2.label 332s .atom_site_label_3 = m3.label 332s 332s Syntax error in method for geom_torsion; leaving as is 332s ("", 'SyntaxError()') 332s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 332s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 332s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 332s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 332s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 332s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 332s tok = call_errorfunc(self.errorfunc, errtoken, self) 332s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 332s r = errorfunc(token) 332s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 332s raise SyntaxError 332s None 332s Target id: _atom_sites_cartn_transform.mat_32 332s Target id: _space_group_symop.rt 332s Target id: _space_group_symop.t 332s Target id: _model_site.adp_matrix_beta 332s Found explicit loop category alias: m for model_site 332s Set sub_subject to atom_site 332s Set sub_subject to space_group_symop 332s Target id: _refln.form_factor_table 332s Found explicit loop category alias: r for refln 332s Target id: _space_group.crystal_system 332s Target id: _atom_type_scat.dispersion 332s Found explicit loop category alias: s for atom_type_scat 332s Target id: _atom_type_scat.hi_ang_fox_coeffs 332s Found explicit loop category alias: t for atom_type_scat 332s Target id: _refine_diff.density_min 332s Target id: _cell.reciprocal_orthogonal_matrix 332s Target id: _atom_site.fract_xyz 332s Found explicit loop category alias: a for atom_site 332s Target id: _cell.orthogonal_matrix 332s Found explicit loop category alias: c for cell 332s Target id: _diffrn_orient_refln.hkl 332s Found explicit loop category alias: a for diffrn_orient_refln 332s Target id: _atom_sites_cartn_transform.mat_22 332s Target id: _cell.reciprocal_length_c 332s Target id: _refln.f_squared_calc 332s Target id: _atom_type.radius_contact 332s Target id: _geom_contact.distance 332s Found explicit loop category alias: c for geom_contact 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _reflns.limit_min 332s Found explicit loop category alias: t for reflns 332s Target id: _cell.convert_uiso_to_uij 332s Found explicit loop category alias: c for cell 332s Target id: _geom_hbond.angle_dha 332s Found explicit loop category alias: a for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _cell.reciprocal_vector_b 332s Found explicit loop category alias: c for cell 332s Target id: _diffrn_orient_matrix.ubij 332s Found explicit loop category alias: o for diffrn_orient_matrix 332s Target id: geom_contact 332s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for __pi1 in __loop_range1: 332s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 332s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 332s 332s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_model_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for __pi2 in __loop_range2: 332s if ciffile["_model_site.symop"][__pi2]!='1_555': 332s continue 332s 332s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 332s 332s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 332s 332s label = ciffile["_model_site.label"][__pi2] 332s 332s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_space_group_symop.id'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range3 = range(len(ciffile[__pycitems[0]])) 332s for ns in __loop_range3: 332s 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]) 332s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 332s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 332s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 332s tran = list( StarList([i,j,k])) 332s bxyz = drel_runtime.drel_add(axyz,tran) 332s 332s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 332s 332s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 332s 332s if dradc: 332s continue 332s 332s 332s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 332s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 332s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 332s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 332s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s 332s Target id: _atom_sites_cartn_transform.mat_13 332s Target id: _refln.d_spacing 332s Target id: _atom_site.cartn_xyz 332s Found explicit loop category alias: a for atom_site 332s Target id: _refine_diff.density_max 332s Target id: _refln.a_calc 332s Target id: _cell.reciprocal_vector_a 332s Found explicit loop category alias: c for cell 332s Target id: _cell.convert_uij_to_betaij 332s Found explicit loop category alias: c for cell 332s Target id: _refln.f_meas_su 332s Target id: _cell_measurement_refln.hkl 332s Found explicit loop category alias: c for cell_measurement_refln 332s Target id: _cell.vector_b 332s Target id: _model_site.radius_contact 332s Found explicit loop category alias: m for model_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type 332s Target id: _refine_ls.r_factor_all 332s Target id: _display_colour.rgb 332s Found explicit loop category alias: c for display_colour 332s Target id: _exptl_crystal.f_000 332s Target id: _atom_sites_cartn_transform.mat_11 332s Target id: _cell.reciprocal_length_a 332s Target id: _space_group_symop.r 332s Target id: _atom_site_aniso.type_symbol 332s Target id: _refln.f_squared_meas 332s Target id: _cell.reciprocal_angle_beta 332s Found explicit loop category alias: c for cell 332s Target id: _model_site.type_symbol 332s Target id: _geom_hbond.distance_ha 332s Found explicit loop category alias: g for geom_hbond 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _atom_sites_cartn_transform.mat_23 332s Target id: _exptl_crystal_face.hkl 332s Found explicit loop category alias: f for exptl_crystal_face 332s Target id: _atom_sites_cartn_transform.mat_12 332s Target id: _cell.reciprocal_angle_alpha 332s Found explicit loop category alias: c for cell 332s Target id: _atom_type_scat.dispersion_real 332s Found explicit loop category alias: q for atom_type_scat 332s Target id: _diffrn_standard_refln.hkl 332s Found explicit loop category alias: d for diffrn_standard_refln 332s Target id: _model_site.adp_eigen_system 332s Target id: atom_type 332s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 332s typelist = list() 332s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_atom_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for __pi1 in __loop_range1: 332s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 332s if type not in typelist: 332s typelist = drel_runtime.aug_append(typelist,type) 332s 332s 332s 332s for type in copy(typelist): 332s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 332s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 332s 332s 332s 332s Target id: _atom_sites_cartn_transform.vector 332s Target id: _atom_type.number_in_cell 332s Found explicit loop category alias: t for atom_type 332s Target id: _model_site.fract_xyz 332s Found explicit loop category alias: m for model_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_site 332s Target id: _cell.reciprocal_vector_c 332s Found explicit loop category alias: c for cell 332s Target id: _atom_site.tensor_beta 332s Found explicit loop category alias: a for atom_site 332s Target id: _atom_type_scat.cromer_mann_coeffs 332s Found explicit loop category alias: t for atom_type_scat 332s Target id: _atom_site_aniso.matrix_b 332s Found explicit loop category alias: a for atom_site_aniso 332s Target id: _refine_ls.f_calc_precision 332s Target id: _refln.a_meas 332s Target id: _refln.hkl 332s Found explicit loop category alias: r for refln 332s Target id: _atom_sites_cartn_transform.mat_21 332s Target id: _atom_type.key 332s Target id: _atom_site.site_symmetry_multiplicity 332s Found explicit loop category alias: a for atom_site 332s Target id: _diffrn_reflns.limit_min 332s Found explicit loop category alias: t for diffrn_reflns 332s Target id: _cell.reciprocal_metric_tensor 332s Found explicit loop category alias: c for cell 332s Target id: _exptl_crystal.colour 332s Target id: _cell.vector_a 332s Target id: _diffrn_reflns_transf_matrix.tij 332s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 332s Target id: _refln.f_complex 332s Found explicit loop category alias: r for refln 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type_scat 332s Target id: _space_group.multiplicity 332s Target id: _refln.f_calc 332s Target id: _refln.f_meas 332s Target id: _cell.reciprocal_length_b 332s Target id: model_site 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type 332s Found category used as item tag: subscribing 332s Set sub_subject to atom_type 332s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 332s atomlist = list() 332s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_atom_site.label'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range1 = range(len(ciffile[__pycitems[0]])) 332s for __pi1 in __loop_range1: 332s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 332s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 332s 332s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 332s 332s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 332s 332s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 332s 332s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 332s 332s 332s molelist = list() 332s dmin = ciffile['_geom.bond_distance_min'] 332s m = 0 332s n = 0 332s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 332s if m1!=0: 332s continue 332s 332s m = drel_runtime.aug_add(m,1) 332s 332s n = drel_runtime.aug_add(n,1) 332s 332s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 332s 332s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 332s 332s while True: 332s connect = "no" 332s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 332s if m2!=m: 332s continue 332s 332s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 332s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 332s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 332s print('names in cat = %s' % repr(__pyallitems)) 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('names in cat -> %s' % repr(__pycitems)) 332s if len(__pycitems)==0: 332s __pydummy = ciffile['_space_group_symop.id'] 332s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 332s print('After category creation, names in cat ->' + repr(__pycitems)) 332s 332s __loop_range2 = range(len(ciffile[__pycitems[0]])) 332s for ns in __loop_range2: 332s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 332s bxyz,tran = Closest( axyz,a2,ciffile) 332s 332s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 332s 332s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 332s 332s if d>dmin and d 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 }"] 333s 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 }'] 333s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 333s def Symop (n,t,ciffile): 333s d = drel_runtime.drel_add(t,5) 333s 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])) 333s 333s 333s return Symop 333s 333s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 333s def Closest (v,w,ciffile): 333s d = numpy.subtract(v,w) 333s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 333s 333s Closest = list( [drel_runtime.drel_add(v,t),t]) 333s 333s 333s return Closest 333s 333s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 333s def SymLat (s,ciffile): 333s if s[0]==' ': 333s v = StarList([5,5,5]) 333s 333s else: 333s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 333s 333s SymLat = numpy.subtract(v,5) 333s 333s 333s return SymLat 333s 333s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 333s def SymKey (s,ciffile): 333s if s=='.': 333s n = 1 333s 333s else: 333s n = int( s[0]) 333s 333s SymKey = n 333s 333s 333s return SymKey 333s 333s Set sub_subject to space_group_symop 333s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 333s def SymEquiv (c,x,ciffile): 333s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 333s 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)) 333s 333s 333s return SymEquiv 333s 333s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 333s def AtomType (s,ciffile): 333s m = len( s) 333s n = 1 333s 333s if m>1 and s[1] not in '0123456789': 333s n = 2 333s 333s 333s if m>2 and s[2] in '+-': 333s n = 3 333s 333s 333s if m>3 and s[3] in '+-': 333s n = 4 333s 333s 333s AtomType = s[0:n] 333s 333s 333s return AtomType 333s 333s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 333s def SeitzFromJones (j,ciffile): 333s joneschrs = "123456xyz/,+- " 333s 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') 333s 333s axis = 0 333s 333s sign = 1 333s 333s inum = 0 333s 333s for i in range(0,numpy.subtract(len( j),1)+1,1): 333s c = j[i] 333s if c not in joneschrs: 333s print( 'illegal char in symmetry xyz') 333s 333s 333s if c==' ': 333s continue 333s 333s 333s if c==',': 333s axis = drel_runtime.aug_add(axis,1) 333s inum = 0 333s 333s sign = 1 333s 333s 333s elif c=='+': 333s sign = drel_runtime.drel_dot(+1,1) 333s 333s elif c=='-': 333s sign = drel_runtime.drel_dot(-1,1) 333s 333s elif c=='x': 333s s[axis,0] = sign 333s 333s elif c=='y': 333s s[axis,1] = sign 333s 333s elif c=='z': 333s s[axis,2] = sign 333s 333s else: 333s if inum==0: 333s m = int( c) 333s 333s if inum==1 and c!='/': 333s print( 'illegal num in symmetry xyz') 333s 333s 333s if inum==2: 333s n = int( c) 333s if n==5: 333s print( 'illegal translation in symmetry xyz') 333s 333s 333s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 333s 333s sign = 1 333s 333s 333s 333s inum = drel_runtime.aug_add(inum,1) 333s 333s 333s 333s 333s 333s SeitzFromJones = s 333s 333s 333s return SeitzFromJones 333s 333s CIF_CORE3.0.06 is a DDLm dictionary 333s Import mode All applied to following frames 334s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 334s TEMPL_ATTR1.4.08 is a DDLm dictionary 334s Import mode All applied to following frames 334s [] 334s Loopable cats:[] 334s Expansion list:{} 334s Expansion cat/obj values: {} 334s Keys for categories{} 334s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 334s COM_VAL1.4.05 is a DDLm dictionary 334s Import mode All applied to following frames 334s [] 334s Loopable cats:[] 334s Expansion list:{} 334s Expansion cat/obj values: {} 334s Keys for categories{} 334s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 334s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 334s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 334s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 334s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 334s Doing full dictionary initialisation 334s Target id: _geom_angle.value 334s Found explicit loop category alias: a for geom_angle 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _atom_sites_fract_transform.vector 334s Found explicit loop category alias: t for atom_sites_fract_transform 334s Target id: _atom_sites_cartn_transform.matrix 334s Target id: _geom_hbond.distance_da 334s Found explicit loop category alias: g for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _space_group_symop.seitz_matrix 334s Target id: _geom_bond.distance 334s Found explicit loop category alias: b for geom_bond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _geom_hbond.distance_dh 334s Found explicit loop category alias: g for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _atom_type_scat.dispersion_imag 334s Found explicit loop category alias: q for atom_type_scat 334s Target id: geom_bond 334s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 334s dmin = ciffile['_geom.bond_distance_min'] 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for i in __loop_range1: 334s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for j in __loop_range2: 334s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 334s continue 334s 334s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 334s 334s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 334s continue 334s 334s 334s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 334s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 334s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 334s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 334s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 334s 334s 334s 334s 334s 334s 334s Target id: _cell.volume 334s Found explicit loop category alias: c for cell 334s Target id: _refln.sin_theta_over_lambda 334s Found explicit loop category alias: r for refln 334s Target id: _refln.b_calc 334s Target id: geom_angle 334s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 334s dmin = ciffile['_geom.bond_distance_min'] 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for i in __loop_range1: 334s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for j in __loop_range2: 334s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 334s continue 334s 334s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 334s 334s d1 = numpy.linalg.norm( v1) 334s 334s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 334s continue 334s 334s 334s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 334s 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range3 = range(len(ciffile[__pycitems[0]])) 334s __loop_range3 = [a for a in __loop_range3 if a > j] 334s for k in __loop_range3: 334s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 334s continue 334s 334s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 334s 334s d2 = numpy.linalg.norm( v2) 334s 334s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 334s continue 334s 334s 334s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 334s 334s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 334s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 334s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 334s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 334s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 334s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 334s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 334s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 334s 334s 334s 334s 334s 334s 334s 334s 334s Target id: _atom_sites_cartn_transform.mat_31 334s Target id: _atom_sites_fract_transform.matrix 334s Found explicit loop category alias: a for atom_sites_fract_transform 334s Target id: _refln.b_meas 334s Target id: _exptl_crystal.density_diffrn 334s Target id: _reflns_shell.d_res_limits 334s Found explicit loop category alias: s for reflns_shell 334s Target id: _refln.phase_calc 334s Target id: _cell.vector_c 334s Target id: _diffrn_refln.hkl 334s Found explicit loop category alias: a for diffrn_refln 334s Target id: _atom_site.type_symbol 334s Target id: _reflns.limit_max 334s Found explicit loop category alias: t for reflns 334s Target id: _cell.reciprocal_angle_gamma 334s Found explicit loop category alias: c for cell 334s Target id: _refine_diff.density_rms 334s Target id: _model_site.radius_bond 334s Found explicit loop category alias: m for model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s Target id: _atom_site_aniso.matrix_u 334s Found explicit loop category alias: a for atom_site_aniso 334s Target id: _refln.intensity_calc 334s Target id: _cell.atomic_mass 334s Target id: _refln.f_squared_meas_su 334s Target id: geom_torsion 334s Syntax error at position 1410, line 118236 token =, value = 334s Surrounding text: .atom_site_label_1 = m1.label 334s .atom_site_label_2 *= m2.label 334s .atom_site_label_3 = m3.label 334s 334s Syntax error in method for geom_torsion; leaving as is 334s ("", 'SyntaxError()') 334s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 334s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 334s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 334s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 334s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 334s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 334s tok = call_errorfunc(self.errorfunc, errtoken, self) 334s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 334s r = errorfunc(token) 334s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 334s raise SyntaxError 334s None 334s Target id: _atom_sites_cartn_transform.mat_32 334s Target id: _space_group_symop.rt 334s Target id: _space_group_symop.t 334s Target id: _model_site.adp_matrix_beta 334s Found explicit loop category alias: m for model_site 334s Set sub_subject to atom_site 334s Set sub_subject to space_group_symop 334s Target id: _refln.form_factor_table 334s Found explicit loop category alias: r for refln 334s Target id: _space_group.crystal_system 334s Target id: _atom_type_scat.dispersion 334s Found explicit loop category alias: s for atom_type_scat 334s Target id: _atom_type_scat.hi_ang_fox_coeffs 334s Found explicit loop category alias: t for atom_type_scat 334s Target id: _refine_diff.density_min 334s Target id: _cell.reciprocal_orthogonal_matrix 334s Target id: _atom_site.fract_xyz 334s Found explicit loop category alias: a for atom_site 334s Target id: _cell.orthogonal_matrix 334s Found explicit loop category alias: c for cell 334s Target id: _diffrn_orient_refln.hkl 334s Found explicit loop category alias: a for diffrn_orient_refln 334s Target id: _atom_sites_cartn_transform.mat_22 334s Target id: _cell.reciprocal_length_c 334s Target id: _refln.f_squared_calc 334s Target id: _atom_type.radius_contact 334s Target id: _geom_contact.distance 334s Found explicit loop category alias: c for geom_contact 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _reflns.limit_min 334s Found explicit loop category alias: t for reflns 334s Target id: _cell.convert_uiso_to_uij 334s Found explicit loop category alias: c for cell 334s Target id: _geom_hbond.angle_dha 334s Found explicit loop category alias: a for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _cell.reciprocal_vector_b 334s Found explicit loop category alias: c for cell 334s Target id: _diffrn_orient_matrix.ubij 334s Found explicit loop category alias: o for diffrn_orient_matrix 334s Target id: geom_contact 334s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for __pi1 in __loop_range1: 334s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 334s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 334s 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for __pi2 in __loop_range2: 334s if ciffile["_model_site.symop"][__pi2]!='1_555': 334s continue 334s 334s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 334s 334s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 334s 334s label = ciffile["_model_site.label"][__pi2] 334s 334s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_space_group_symop.id'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range3 = range(len(ciffile[__pycitems[0]])) 334s for ns in __loop_range3: 334s 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]) 334s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 334s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 334s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 334s tran = list( StarList([i,j,k])) 334s bxyz = drel_runtime.drel_add(axyz,tran) 334s 334s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 334s 334s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 334s 334s if dradc: 334s continue 334s 334s 334s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 334s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 334s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 334s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 334s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s Target id: _atom_sites_cartn_transform.mat_13 334s Target id: _refln.d_spacing 334s Target id: _atom_site.cartn_xyz 334s Found explicit loop category alias: a for atom_site 334s Target id: _refine_diff.density_max 334s Target id: _refln.a_calc 334s Target id: _cell.reciprocal_vector_a 334s Found explicit loop category alias: c for cell 334s Target id: _cell.convert_uij_to_betaij 334s Found explicit loop category alias: c for cell 334s Target id: _refln.f_meas_su 334s Target id: _cell_measurement_refln.hkl 334s Found explicit loop category alias: c for cell_measurement_refln 334s Target id: _cell.vector_b 334s Target id: _model_site.radius_contact 334s Found explicit loop category alias: m for model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s Target id: _refine_ls.r_factor_all 334s Target id: _display_colour.rgb 334s Found explicit loop category alias: c for display_colour 334s Target id: _exptl_crystal.f_000 334s Target id: _atom_sites_cartn_transform.mat_11 334s Target id: _cell.reciprocal_length_a 334s Target id: _space_group_symop.r 334s Target id: _atom_site_aniso.type_symbol 334s Target id: _refln.f_squared_meas 334s Target id: _cell.reciprocal_angle_beta 334s Found explicit loop category alias: c for cell 334s Target id: _model_site.type_symbol 334s Target id: _geom_hbond.distance_ha 334s Found explicit loop category alias: g for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _atom_sites_cartn_transform.mat_23 334s Target id: _exptl_crystal_face.hkl 334s Found explicit loop category alias: f for exptl_crystal_face 334s Target id: _atom_sites_cartn_transform.mat_12 334s Target id: _cell.reciprocal_angle_alpha 334s Found explicit loop category alias: c for cell 334s Target id: _atom_type_scat.dispersion_real 334s Found explicit loop category alias: q for atom_type_scat 334s Target id: _diffrn_standard_refln.hkl 334s Found explicit loop category alias: d for diffrn_standard_refln 334s Target id: _model_site.adp_eigen_system 334s Target id: atom_type 334s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 334s typelist = list() 334s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_atom_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for __pi1 in __loop_range1: 334s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 334s if type not in typelist: 334s typelist = drel_runtime.aug_append(typelist,type) 334s 334s 334s 334s for type in copy(typelist): 334s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 334s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 334s 334s 334s 334s Target id: _atom_sites_cartn_transform.vector 334s Target id: _atom_type.number_in_cell 334s Found explicit loop category alias: t for atom_type 334s Target id: _model_site.fract_xyz 334s Found explicit loop category alias: m for model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _cell.reciprocal_vector_c 334s Found explicit loop category alias: c for cell 334s Target id: _atom_site.tensor_beta 334s Found explicit loop category alias: a for atom_site 334s Target id: _atom_type_scat.cromer_mann_coeffs 334s Found explicit loop category alias: t for atom_type_scat 334s Target id: _atom_site_aniso.matrix_b 334s Found explicit loop category alias: a for atom_site_aniso 334s Target id: _refine_ls.f_calc_precision 334s Target id: _refln.a_meas 334s Target id: _refln.hkl 334s Found explicit loop category alias: r for refln 334s Target id: _atom_sites_cartn_transform.mat_21 334s Target id: _atom_type.key 334s Target id: _atom_site.site_symmetry_multiplicity 334s Found explicit loop category alias: a for atom_site 334s Target id: _diffrn_reflns.limit_min 334s Found explicit loop category alias: t for diffrn_reflns 334s Target id: _cell.reciprocal_metric_tensor 334s Found explicit loop category alias: c for cell 334s Target id: _exptl_crystal.colour 334s Target id: _cell.vector_a 334s Target id: _diffrn_reflns_transf_matrix.tij 334s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 334s Target id: _refln.f_complex 334s Found explicit loop category alias: r for refln 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type_scat 334s Target id: _space_group.multiplicity 334s Target id: _refln.f_calc 334s Target id: _refln.f_meas 334s Target id: _cell.reciprocal_length_b 334s Target id: model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 334s atomlist = list() 334s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_atom_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for __pi1 in __loop_range1: 334s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 334s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 334s 334s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 334s 334s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 334s 334s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 334s 334s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 334s 334s 334s molelist = list() 334s dmin = ciffile['_geom.bond_distance_min'] 334s m = 0 334s n = 0 334s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 334s if m1!=0: 334s continue 334s 334s m = drel_runtime.aug_add(m,1) 334s 334s n = drel_runtime.aug_add(n,1) 334s 334s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 334s 334s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 334s 334s while True: 334s connect = "no" 334s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 334s if m2!=m: 334s continue 334s 334s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 334s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 334s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_space_group_symop.id'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for ns in __loop_range2: 334s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 334s bxyz,tran = Closest( axyz,a2,ciffile) 334s 334s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 334s 334s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 334s 334s if d>dmin and d 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 }"] 334s 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 }'] 334s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 334s def Symop (n,t,ciffile): 334s d = drel_runtime.drel_add(t,5) 334s 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])) 334s 334s 334s return Symop 334s 334s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 334s def Closest (v,w,ciffile): 334s d = numpy.subtract(v,w) 334s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 334s 334s Closest = list( [drel_runtime.drel_add(v,t),t]) 334s 334s 334s return Closest 334s 334s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 334s def SymLat (s,ciffile): 334s if s[0]==' ': 334s v = StarList([5,5,5]) 334s 334s else: 334s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 334s 334s SymLat = numpy.subtract(v,5) 334s 334s 334s return SymLat 334s 334s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 334s def SymKey (s,ciffile): 334s if s=='.': 334s n = 1 334s 334s else: 334s n = int( s[0]) 334s 334s SymKey = n 334s 334s 334s return SymKey 334s 334s Set sub_subject to space_group_symop 334s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 334s def SymEquiv (c,x,ciffile): 334s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 334s 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)) 334s 334s 334s return SymEquiv 334s 334s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 334s def AtomType (s,ciffile): 334s m = len( s) 334s n = 1 334s 334s if m>1 and s[1] not in '0123456789': 334s n = 2 334s 334s 334s if m>2 and s[2] in '+-': 334s n = 3 334s 334s 334s if m>3 and s[3] in '+-': 334s n = 4 334s 334s 334s AtomType = s[0:n] 334s 334s 334s return AtomType 334s 334s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 334s def SeitzFromJones (j,ciffile): 334s joneschrs = "123456xyz/,+- " 334s 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') 334s 334s axis = 0 334s 334s sign = 1 334s 334s inum = 0 334s 334s for i in range(0,numpy.subtract(len( j),1)+1,1): 334s c = j[i] 334s if c not in joneschrs: 334s print( 'illegal char in symmetry xyz') 334s 334s 334s if c==' ': 334s continue 334s 334s 334s if c==',': 334s axis = drel_runtime.aug_add(axis,1) 334s inum = 0 334s 334s sign = 1 334s 334s 334s elif c=='+': 334s sign = drel_runtime.drel_dot(+1,1) 334s 334s elif c=='-': 334s sign = drel_runtime.drel_dot(-1,1) 334s 334s elif c=='x': 334s s[axis,0] = sign 334s 334s elif c=='y': 334s s[axis,1] = sign 334s 334s elif c=='z': 334s s[axis,2] = sign 334s 334s else: 334s if inum==0: 334s m = int( c) 334s 334s if inum==1 and c!='/': 334s print( 'illegal num in symmetry xyz') 334s 334s 334s if inum==2: 334s n = int( c) 334s if n==5: 334s print( 'illegal translation in symmetry xyz') 334s 334s 334s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 334s 334s sign = 1 334s 334s 334s 334s inum = drel_runtime.aug_add(inum,1) 334s 334s 334s 334s 334s 334s SeitzFromJones = s 334s 334s 334s return SeitzFromJones 334s 334s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 334s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 334s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 334s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 334s Keyed packet: ['O', '0', '15.999', '12'] 334s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 334s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 334s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 334s _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'] 336s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1']. 336s All recursive calls will set allow_defaults to False 336s Recursion watch: call stack: ['_atom_type.radius_bond'] 336s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 336s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 336s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell'] 336s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 336s Turning [0.74, 0.77, 0.37] into string 336s 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']} 336s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 336s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 336s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 336s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 336s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 336s Turning [0.74, 0.77, 0.37] into string 336s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 336s CIF_CORE3.0.06 is a DDLm dictionary 336s Import mode All applied to following frames 336s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 336s TEMPL_ATTR1.4.08 is a DDLm dictionary 336s Import mode All applied to following frames 336s [] 336s Loopable cats:[] 336s Expansion list:{} 336s Expansion cat/obj values: {} 336s Keys for categories{} 336s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 336s COM_VAL1.4.05 is a DDLm dictionary 336s Import mode All applied to following frames 336s [] 336s Loopable cats:[] 336s Expansion list:{} 336s Expansion cat/obj values: {} 336s Keys for categories{} 336s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 336s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 336s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 336s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 336s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 336s Doing full dictionary initialisation 336s Target id: _geom_angle.value 336s Found explicit loop category alias: a for geom_angle 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _atom_sites_fract_transform.vector 336s Found explicit loop category alias: t for atom_sites_fract_transform 336s Target id: _atom_sites_cartn_transform.matrix 336s Target id: _geom_hbond.distance_da 336s Found explicit loop category alias: g for geom_hbond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _space_group_symop.seitz_matrix 336s Target id: _geom_bond.distance 336s Found explicit loop category alias: b for geom_bond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _geom_hbond.distance_dh 336s Found explicit loop category alias: g for geom_hbond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _atom_type_scat.dispersion_imag 336s Found explicit loop category alias: q for atom_type_scat 336s Target id: geom_bond 336s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 336s dmin = ciffile['_geom.bond_distance_min'] 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for i in __loop_range1: 336s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range2 = range(len(ciffile[__pycitems[0]])) 336s for j in __loop_range2: 336s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 336s continue 336s 336s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 336s 336s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 336s continue 336s 336s 336s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 336s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 336s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 336s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 336s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 336s 336s 336s 336s 336s 336s 336s Target id: _cell.volume 336s Found explicit loop category alias: c for cell 336s Target id: _refln.sin_theta_over_lambda 336s Found explicit loop category alias: r for refln 336s Target id: _refln.b_calc 336s Target id: geom_angle 336s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 336s dmin = ciffile['_geom.bond_distance_min'] 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for i in __loop_range1: 336s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range2 = range(len(ciffile[__pycitems[0]])) 336s for j in __loop_range2: 336s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 336s continue 336s 336s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 336s 336s d1 = numpy.linalg.norm( v1) 336s 336s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 336s continue 336s 336s 336s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 336s 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range3 = range(len(ciffile[__pycitems[0]])) 336s __loop_range3 = [a for a in __loop_range3 if a > j] 336s for k in __loop_range3: 336s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 336s continue 336s 336s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 336s 336s d2 = numpy.linalg.norm( v2) 336s 336s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 336s continue 336s 336s 336s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 336s 336s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 336s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 336s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 336s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 336s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 336s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 336s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 336s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 336s 336s 336s 336s 336s 336s 336s 336s 336s Target id: _atom_sites_cartn_transform.mat_31 336s Target id: _atom_sites_fract_transform.matrix 336s Found explicit loop category alias: a for atom_sites_fract_transform 336s Target id: _refln.b_meas 336s Target id: _exptl_crystal.density_diffrn 336s Target id: _reflns_shell.d_res_limits 336s Found explicit loop category alias: s for reflns_shell 336s Target id: _refln.phase_calc 336s Target id: _cell.vector_c 336s Target id: _diffrn_refln.hkl 336s Found explicit loop category alias: a for diffrn_refln 336s Target id: _atom_site.type_symbol 336s Target id: _reflns.limit_max 336s Found explicit loop category alias: t for reflns 336s Target id: _cell.reciprocal_angle_gamma 336s Found explicit loop category alias: c for cell 336s Target id: _refine_diff.density_rms 336s Target id: _model_site.radius_bond 336s Found explicit loop category alias: m for model_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s Target id: _atom_site_aniso.matrix_u 336s Found explicit loop category alias: a for atom_site_aniso 336s Target id: _refln.intensity_calc 336s Target id: _cell.atomic_mass 336s Target id: _refln.f_squared_meas_su 336s Target id: geom_torsion 336s Syntax error at position 1410, line 124290 token =, value = 336s Surrounding text: .atom_site_label_1 = m1.label 336s .atom_site_label_2 *= m2.label 336s .atom_site_label_3 = m3.label 336s 336s Syntax error in method for geom_torsion; leaving as is 336s ("", 'SyntaxError()') 336s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 336s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 336s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 336s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 336s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 336s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 336s tok = call_errorfunc(self.errorfunc, errtoken, self) 336s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 336s r = errorfunc(token) 336s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 336s raise SyntaxError 336s None 336s Target id: _atom_sites_cartn_transform.mat_32 336s Target id: _space_group_symop.rt 336s Target id: _space_group_symop.t 336s Target id: _model_site.adp_matrix_beta 336s Found explicit loop category alias: m for model_site 336s Set sub_subject to atom_site 336s Set sub_subject to space_group_symop 336s Target id: _refln.form_factor_table 336s Found explicit loop category alias: r for refln 336s Target id: _space_group.crystal_system 336s Target id: _atom_type_scat.dispersion 336s Found explicit loop category alias: s for atom_type_scat 336s Target id: _atom_type_scat.hi_ang_fox_coeffs 336s Found explicit loop category alias: t for atom_type_scat 336s Target id: _refine_diff.density_min 336s Target id: _cell.reciprocal_orthogonal_matrix 336s Target id: _atom_site.fract_xyz 336s Found explicit loop category alias: a for atom_site 336s Target id: _cell.orthogonal_matrix 336s Found explicit loop category alias: c for cell 336s Target id: _diffrn_orient_refln.hkl 336s Found explicit loop category alias: a for diffrn_orient_refln 336s Target id: _atom_sites_cartn_transform.mat_22 336s Target id: _cell.reciprocal_length_c 336s Target id: _refln.f_squared_calc 336s Target id: _atom_type.radius_contact 336s Target id: _geom_contact.distance 336s Found explicit loop category alias: c for geom_contact 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _reflns.limit_min 336s Found explicit loop category alias: t for reflns 336s Target id: _cell.convert_uiso_to_uij 336s Found explicit loop category alias: c for cell 336s Target id: _geom_hbond.angle_dha 336s Found explicit loop category alias: a for geom_hbond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _cell.reciprocal_vector_b 336s Found explicit loop category alias: c for cell 336s Target id: _diffrn_orient_matrix.ubij 336s Found explicit loop category alias: o for diffrn_orient_matrix 336s Target id: geom_contact 336s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for __pi1 in __loop_range1: 336s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 336s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 336s 336s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_model_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range2 = range(len(ciffile[__pycitems[0]])) 336s for __pi2 in __loop_range2: 336s if ciffile["_model_site.symop"][__pi2]!='1_555': 336s continue 336s 336s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 336s 336s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 336s 336s label = ciffile["_model_site.label"][__pi2] 336s 336s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_space_group_symop.id'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range3 = range(len(ciffile[__pycitems[0]])) 336s for ns in __loop_range3: 336s 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]) 336s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 336s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 336s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 336s tran = list( StarList([i,j,k])) 336s bxyz = drel_runtime.drel_add(axyz,tran) 336s 336s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 336s 336s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 336s 336s if dradc: 336s continue 336s 336s 336s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 336s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 336s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 336s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 336s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 336s 336s 336s 336s 336s 336s 336s 336s 336s 336s 336s 336s 336s Target id: _atom_sites_cartn_transform.mat_13 336s Target id: _refln.d_spacing 336s Target id: _atom_site.cartn_xyz 336s Found explicit loop category alias: a for atom_site 336s Target id: _refine_diff.density_max 336s Target id: _refln.a_calc 336s Target id: _cell.reciprocal_vector_a 336s Found explicit loop category alias: c for cell 336s Target id: _cell.convert_uij_to_betaij 336s Found explicit loop category alias: c for cell 336s Target id: _refln.f_meas_su 336s Target id: _cell_measurement_refln.hkl 336s Found explicit loop category alias: c for cell_measurement_refln 336s Target id: _cell.vector_b 336s Target id: _model_site.radius_contact 336s Found explicit loop category alias: m for model_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s Target id: _refine_ls.r_factor_all 336s Target id: _display_colour.rgb 336s Found explicit loop category alias: c for display_colour 336s Target id: _exptl_crystal.f_000 336s Target id: _atom_sites_cartn_transform.mat_11 336s Target id: _cell.reciprocal_length_a 336s Target id: _space_group_symop.r 336s Target id: _atom_site_aniso.type_symbol 336s Target id: _refln.f_squared_meas 336s Target id: _cell.reciprocal_angle_beta 336s Found explicit loop category alias: c for cell 336s Target id: _model_site.type_symbol 336s Target id: _geom_hbond.distance_ha 336s Found explicit loop category alias: g for geom_hbond 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _atom_sites_cartn_transform.mat_23 336s Target id: _exptl_crystal_face.hkl 336s Found explicit loop category alias: f for exptl_crystal_face 336s Target id: _atom_sites_cartn_transform.mat_12 336s Target id: _cell.reciprocal_angle_alpha 336s Found explicit loop category alias: c for cell 336s Target id: _atom_type_scat.dispersion_real 336s Found explicit loop category alias: q for atom_type_scat 336s Target id: _diffrn_standard_refln.hkl 336s Found explicit loop category alias: d for diffrn_standard_refln 336s Target id: _model_site.adp_eigen_system 336s Target id: atom_type 336s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 336s typelist = list() 336s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_atom_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for __pi1 in __loop_range1: 336s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 336s if type not in typelist: 336s typelist = drel_runtime.aug_append(typelist,type) 336s 336s 336s 336s for type in copy(typelist): 336s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 336s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 336s 336s 336s 336s Target id: _atom_sites_cartn_transform.vector 336s Target id: _atom_type.number_in_cell 336s Found explicit loop category alias: t for atom_type 336s Target id: _model_site.fract_xyz 336s Found explicit loop category alias: m for model_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_site 336s Target id: _cell.reciprocal_vector_c 336s Found explicit loop category alias: c for cell 336s Target id: _atom_site.tensor_beta 336s Found explicit loop category alias: a for atom_site 336s Target id: _atom_type_scat.cromer_mann_coeffs 336s Found explicit loop category alias: t for atom_type_scat 336s Target id: _atom_site_aniso.matrix_b 336s Found explicit loop category alias: a for atom_site_aniso 336s Target id: _refine_ls.f_calc_precision 336s Target id: _refln.a_meas 336s Target id: _refln.hkl 336s Found explicit loop category alias: r for refln 336s Target id: _atom_sites_cartn_transform.mat_21 336s Target id: _atom_type.key 336s Target id: _atom_site.site_symmetry_multiplicity 336s Found explicit loop category alias: a for atom_site 336s Target id: _diffrn_reflns.limit_min 336s Found explicit loop category alias: t for diffrn_reflns 336s Target id: _cell.reciprocal_metric_tensor 336s Found explicit loop category alias: c for cell 336s Target id: _exptl_crystal.colour 336s Target id: _cell.vector_a 336s Target id: _diffrn_reflns_transf_matrix.tij 336s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 336s Target id: _refln.f_complex 336s Found explicit loop category alias: r for refln 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type_scat 336s Target id: _space_group.multiplicity 336s Target id: _refln.f_calc 336s Target id: _refln.f_meas 336s Target id: _cell.reciprocal_length_b 336s Target id: model_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 336s atomlist = list() 336s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_atom_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for __pi1 in __loop_range1: 336s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 336s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 336s 336s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 336s 336s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 336s 336s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 336s 336s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 336s 336s 336s molelist = list() 336s dmin = ciffile['_geom.bond_distance_min'] 336s m = 0 336s n = 0 336s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 336s if m1!=0: 336s continue 336s 336s m = drel_runtime.aug_add(m,1) 336s 336s n = drel_runtime.aug_add(n,1) 336s 336s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 336s 336s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 336s 336s while True: 336s connect = "no" 336s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 336s if m2!=m: 336s continue 336s 336s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 336s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 336s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_space_group_symop.id'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range2 = range(len(ciffile[__pycitems[0]])) 336s for ns in __loop_range2: 336s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 336s bxyz,tran = Closest( axyz,a2,ciffile) 336s 336s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 336s 336s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 336s 336s if d>dmin and d 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 }"] 337s 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 }'] 337s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 337s def Symop (n,t,ciffile): 337s d = drel_runtime.drel_add(t,5) 337s 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])) 337s 337s 337s return Symop 337s 337s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 337s def Closest (v,w,ciffile): 337s d = numpy.subtract(v,w) 337s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 337s 337s Closest = list( [drel_runtime.drel_add(v,t),t]) 337s 337s 337s return Closest 337s 337s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 337s def SymLat (s,ciffile): 337s if s[0]==' ': 337s v = StarList([5,5,5]) 337s 337s else: 337s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 337s 337s SymLat = numpy.subtract(v,5) 337s 337s 337s return SymLat 337s 337s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 337s def SymKey (s,ciffile): 337s if s=='.': 337s n = 1 337s 337s else: 337s n = int( s[0]) 337s 337s SymKey = n 337s 337s 337s return SymKey 337s 337s Set sub_subject to space_group_symop 337s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 337s def SymEquiv (c,x,ciffile): 337s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 337s 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)) 337s 337s 337s return SymEquiv 337s 337s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 337s def AtomType (s,ciffile): 337s m = len( s) 337s n = 1 337s 337s if m>1 and s[1] not in '0123456789': 337s n = 2 337s 337s 337s if m>2 and s[2] in '+-': 337s n = 3 337s 337s 337s if m>3 and s[3] in '+-': 337s n = 4 337s 337s 337s AtomType = s[0:n] 337s 337s 337s return AtomType 337s 337s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 337s def SeitzFromJones (j,ciffile): 337s joneschrs = "123456xyz/,+- " 337s 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') 337s 337s axis = 0 337s 337s sign = 1 337s 337s inum = 0 337s 337s for i in range(0,numpy.subtract(len( j),1)+1,1): 337s c = j[i] 337s if c not in joneschrs: 337s print( 'illegal char in symmetry xyz') 337s 337s 337s if c==' ': 337s continue 337s 337s 337s if c==',': 337s axis = drel_runtime.aug_add(axis,1) 337s inum = 0 337s 337s sign = 1 337s 337s 337s elif c=='+': 337s sign = drel_runtime.drel_dot(+1,1) 337s 337s elif c=='-': 337s sign = drel_runtime.drel_dot(-1,1) 337s 337s elif c=='x': 337s s[axis,0] = sign 337s 337s elif c=='y': 337s s[axis,1] = sign 337s 337s elif c=='z': 337s s[axis,2] = sign 337s 337s else: 337s if inum==0: 337s m = int( c) 337s 337s if inum==1 and c!='/': 337s print( 'illegal num in symmetry xyz') 337s 337s 337s if inum==2: 337s n = int( c) 337s if n==5: 337s print( 'illegal translation in symmetry xyz') 337s 337s 337s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 337s 337s sign = 1 337s 337s 337s 337s inum = drel_runtime.aug_add(inum,1) 337s 337s 337s 337s 337s 337s SeitzFromJones = s 337s 337s 337s return SeitzFromJones 337s 337s demo_dic0.1.1 is a DDLm dictionary 337s Import mode All applied to following frames 337s [] 337s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 337s Expansion list:{} 337s Expansion cat/obj values: {} 337s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 337s Doing full dictionary initialisation 337s Target id: _array_structure_list.id 337s Target id: _axis.vector 337s Target id: _diffrn_detector_monolithic_element.key 337s Target id: _diffrn_scan_axis.key 337s Target id: _full_frame.frame_id 337s Target id: _axis.vector[2] 337s Target id: scan_array_data 337s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 337s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for __pi1 in __loop_range1: 337s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 337s 337s 337s 337s Target id: _diffrn_scan_simple.axis_id 337s Found explicit loop category alias: dss for diffrn_scan_simple 337s Target id: _diffrn_scan.number_of_scanned_axes 337s Found explicit loop category alias: ds for diffrn_scan 337s Target id: simple_data_axis 337s Set sub_subject to diffrn_scan 337s Set sub_subject to full_frame 337s Set sub_subject to diffrn_scan_simple 337s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 337s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_scan_array_data.scan_id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for __pi1 in __loop_range1: 337s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 337s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 337s 337s frame_key = StarList([scan_id,one_frame_id]) 337s 337s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 337s 337s maxprec = 0 337s 337s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_array_structure_list.array_id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for __pi2 in __loop_range2: 337s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 337s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 337s precedence = ciffile["_array_structure_list.precedence"][__pi2] 337s 337s maxprec = max( StarList([maxprec,precedence])) 337s 337s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range3 = range(len(ciffile[__pycitems[0]])) 337s for __pi3 in __loop_range3: 337s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 337s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 337s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 337s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 337s 337s 337s 337s 337s 337s 337s 337s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 337s __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')]}) 337s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 337s 337s 337s 337s 337s Target id: _diffrn_scan.number_of_detectors 337s Target id: diffrn_scan_frame 337s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 337s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 337s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 337s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 337s 337s 337s 337s Target id: _axis.key 337s Target id: _full_frame.id 337s Target id: array_data 337s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 337s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for __pi2 in __loop_range2: 337s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 337s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 337s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 337s 337s 337s 337s 337s Target id: _axis.vector[1] 337s Target id: _diffrn_data_frame.detector_element_key 337s Target id: _axis.offset_convention2 337s Target id: _axis.offset 337s Target id: _diffrn_scan_frame.key 337s Target id: _simple_array_axis.vector_convention2 337s Found explicit loop category alias: saa for simple_array_axis 337s Target id: _diffrn_detector.number_of_elements 337s Found explicit loop category alias: dd for diffrn_detector 337s Target id: _diffrn_detector_element.key 337s Target id: simple_array_axis 337s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 337s seen_sets = list() 337s seen_axes = list() 337s coupled_sets = list() 337s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for __pi1 in __loop_range1: 337s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 337s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 337s 337s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 337s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 337s 337s else: 337s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 337s 337s 337s 337s coupled_axes = list() 337s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for __pi2 in __loop_range2: 337s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 337s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 337s 337s 337s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_axis.id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for __pi2 in __loop_range2: 337s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 337s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 337s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 337s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 337s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 337s 337s 337s 337s 337s Target id: diffrn_scan_simple_frames 337s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 337s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_scan_array_data.scan_id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for __pi1 in __loop_range1: 337s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 337s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 337s __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)]]}) 337s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 337s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 337s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 337s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 337s __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))])]}) 337s 337s 337s 337s 337s Target id: _axis.vector[3] 337s Target id: _array_structure_list_axis.id 337s Target id: _diffrn_data_frame.key 337s Found explicit loop category alias: ddf for diffrn_data_frame 337s Target id: _scan_array_data.array_data 337s Found explicit loop category alias: sad for scan_array_data 337s Set sub_subject to diffrn_scan 337s Set sub_subject to diffrn_scan_frame 337s Set sub_subject to full_frame 337s Set sub_subject to array_data 337s Target id: _diffrn_scan_simple_frames.id 337s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 337s Target id: _axis.vector_convention2 337s Target id: _diffrn_scan.frame_id_start 337s Found explicit loop category alias: ds for diffrn_scan 337s Target id: _simple_array_axis.offset_convention2 337s Found explicit loop category alias: saa for simple_array_axis 337s Target id: _full_frame.scan_id 337s All recursive calls will set allow_defaults to False 337s Recursion watch: call stack: ['_diffrn_detector.id'] 337s Aliases for _diffrn_detector.id: [] 337s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 337s Source dataname set: {'id'} 337s Target dataname set: {'description', 'make', 'diffrn_id', 'gain_setting', 'id', 'number_of_axes', 'number_of_elements', 'layer_thickness'} 337s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 337s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 338s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457']. 338s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 338s Adding _diffrn_detector.id, found pre-existing names: [] 338s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 338s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 338s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 338s 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']} 338s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 338s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 338s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 338s Turning [1] into string 338s 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']} 338s Fixing item order for [] 338s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 338s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 338s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 338s Turning [1] into string 338s q,r = ['ADSCQ210-SN457'] , [1] 338s CIF_CORE3.0.06 is a DDLm dictionary 338s Import mode All applied to following frames 339s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 339s TEMPL_ATTR1.4.08 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:[] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{} 339s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 339s COM_VAL1.4.05 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:[] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{} 339s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 339s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 339s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 339s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 339s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 339s Doing full dictionary initialisation 339s Target id: _geom_angle.value 339s Found explicit loop category alias: a for geom_angle 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _atom_sites_fract_transform.vector 339s Found explicit loop category alias: t for atom_sites_fract_transform 339s Target id: _atom_sites_cartn_transform.matrix 339s Target id: _geom_hbond.distance_da 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _space_group_symop.seitz_matrix 339s Target id: _geom_bond.distance 339s Found explicit loop category alias: b for geom_bond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _geom_hbond.distance_dh 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _atom_type_scat.dispersion_imag 339s Found explicit loop category alias: q for atom_type_scat 339s Target id: geom_bond 339s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 339s dmin = ciffile['_geom.bond_distance_min'] 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for i in __loop_range1: 339s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for j in __loop_range2: 339s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 339s continue 339s 339s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 339s 339s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 339s continue 339s 339s 339s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 339s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 339s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 339s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 339s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 339s 339s 339s 339s 339s 339s 339s Target id: _cell.volume 339s Found explicit loop category alias: c for cell 339s Target id: _refln.sin_theta_over_lambda 339s Found explicit loop category alias: r for refln 339s Target id: _refln.b_calc 339s Target id: geom_angle 339s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 339s dmin = ciffile['_geom.bond_distance_min'] 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for i in __loop_range1: 339s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for j in __loop_range2: 339s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 339s continue 339s 339s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 339s 339s d1 = numpy.linalg.norm( v1) 339s 339s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 339s continue 339s 339s 339s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 339s 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range3 = range(len(ciffile[__pycitems[0]])) 339s __loop_range3 = [a for a in __loop_range3 if a > j] 339s for k in __loop_range3: 339s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 339s continue 339s 339s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 339s 339s d2 = numpy.linalg.norm( v2) 339s 339s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 339s continue 339s 339s 339s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 339s 339s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 339s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 339s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 339s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 339s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 339s 339s 339s 339s 339s 339s 339s 339s 339s Target id: _atom_sites_cartn_transform.mat_31 339s Target id: _atom_sites_fract_transform.matrix 339s Found explicit loop category alias: a for atom_sites_fract_transform 339s Target id: _refln.b_meas 339s Target id: _exptl_crystal.density_diffrn 339s Target id: _reflns_shell.d_res_limits 339s Found explicit loop category alias: s for reflns_shell 339s Target id: _refln.phase_calc 339s Target id: _cell.vector_c 339s Target id: _diffrn_refln.hkl 339s Found explicit loop category alias: a for diffrn_refln 339s Target id: _atom_site.type_symbol 339s Target id: _reflns.limit_max 339s Found explicit loop category alias: t for reflns 339s Target id: _cell.reciprocal_angle_gamma 339s Found explicit loop category alias: c for cell 339s Target id: _refine_diff.density_rms 339s Target id: _model_site.radius_bond 339s Found explicit loop category alias: m for model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s Target id: _atom_site_aniso.matrix_u 339s Found explicit loop category alias: a for atom_site_aniso 339s Target id: _refln.intensity_calc 339s Target id: _cell.atomic_mass 339s Target id: _refln.f_squared_meas_su 339s Target id: geom_torsion 339s Syntax error at position 1410, line 131011 token =, value = 339s Surrounding text: .atom_site_label_1 = m1.label 339s .atom_site_label_2 *= m2.label 339s .atom_site_label_3 = m3.label 339s 339s Syntax error in method for geom_torsion; leaving as is 339s ("", 'SyntaxError()') 339s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 339s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 339s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 339s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 339s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 339s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 339s tok = call_errorfunc(self.errorfunc, errtoken, self) 339s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 339s r = errorfunc(token) 339s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 339s raise SyntaxError 339s None 339s Target id: _atom_sites_cartn_transform.mat_32 339s Target id: _space_group_symop.rt 339s Target id: _space_group_symop.t 339s Target id: _model_site.adp_matrix_beta 339s Found explicit loop category alias: m for model_site 339s Set sub_subject to atom_site 339s Set sub_subject to space_group_symop 339s Target id: _refln.form_factor_table 339s Found explicit loop category alias: r for refln 339s Target id: _space_group.crystal_system 339s Target id: _atom_type_scat.dispersion 339s Found explicit loop category alias: s for atom_type_scat 339s Target id: _atom_type_scat.hi_ang_fox_coeffs 339s Found explicit loop category alias: t for atom_type_scat 339s Target id: _refine_diff.density_min 339s Target id: _cell.reciprocal_orthogonal_matrix 339s Target id: _atom_site.fract_xyz 339s Found explicit loop category alias: a for atom_site 339s Target id: _cell.orthogonal_matrix 339s Found explicit loop category alias: c for cell 339s Target id: _diffrn_orient_refln.hkl 339s Found explicit loop category alias: a for diffrn_orient_refln 339s Target id: _atom_sites_cartn_transform.mat_22 339s Target id: _cell.reciprocal_length_c 339s Target id: _refln.f_squared_calc 339s Target id: _atom_type.radius_contact 339s Target id: _geom_contact.distance 339s Found explicit loop category alias: c for geom_contact 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _reflns.limit_min 339s Found explicit loop category alias: t for reflns 339s Target id: _cell.convert_uiso_to_uij 339s Found explicit loop category alias: c for cell 339s Target id: _geom_hbond.angle_dha 339s Found explicit loop category alias: a for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _cell.reciprocal_vector_b 339s Found explicit loop category alias: c for cell 339s Target id: _diffrn_orient_matrix.ubij 339s Found explicit loop category alias: o for diffrn_orient_matrix 339s Target id: geom_contact 339s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 339s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 339s 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for __pi2 in __loop_range2: 339s if ciffile["_model_site.symop"][__pi2]!='1_555': 339s continue 339s 339s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 339s 339s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 339s 339s label = ciffile["_model_site.label"][__pi2] 339s 339s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_space_group_symop.id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range3 = range(len(ciffile[__pycitems[0]])) 339s for ns in __loop_range3: 339s 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]) 339s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 339s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 339s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 339s tran = list( StarList([i,j,k])) 339s bxyz = drel_runtime.drel_add(axyz,tran) 339s 339s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 339s 339s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 339s 339s if dradc: 339s continue 339s 339s 339s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 339s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 339s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 339s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 339s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s Target id: _atom_sites_cartn_transform.mat_13 339s Target id: _refln.d_spacing 339s Target id: _atom_site.cartn_xyz 339s Found explicit loop category alias: a for atom_site 339s Target id: _refine_diff.density_max 339s Target id: _refln.a_calc 339s Target id: _cell.reciprocal_vector_a 339s Found explicit loop category alias: c for cell 339s Target id: _cell.convert_uij_to_betaij 339s Found explicit loop category alias: c for cell 339s Target id: _refln.f_meas_su 339s Target id: _cell_measurement_refln.hkl 339s Found explicit loop category alias: c for cell_measurement_refln 339s Target id: _cell.vector_b 339s Target id: _model_site.radius_contact 339s Found explicit loop category alias: m for model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s Target id: _refine_ls.r_factor_all 339s Target id: _display_colour.rgb 339s Found explicit loop category alias: c for display_colour 339s Target id: _exptl_crystal.f_000 339s Target id: _atom_sites_cartn_transform.mat_11 339s Target id: _cell.reciprocal_length_a 339s Target id: _space_group_symop.r 339s Target id: _atom_site_aniso.type_symbol 339s Target id: _refln.f_squared_meas 339s Target id: _cell.reciprocal_angle_beta 339s Found explicit loop category alias: c for cell 339s Target id: _model_site.type_symbol 339s Target id: _geom_hbond.distance_ha 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _atom_sites_cartn_transform.mat_23 339s Target id: _exptl_crystal_face.hkl 339s Found explicit loop category alias: f for exptl_crystal_face 339s Target id: _atom_sites_cartn_transform.mat_12 339s Target id: _cell.reciprocal_angle_alpha 339s Found explicit loop category alias: c for cell 339s Target id: _atom_type_scat.dispersion_real 339s Found explicit loop category alias: q for atom_type_scat 339s Target id: _diffrn_standard_refln.hkl 339s Found explicit loop category alias: d for diffrn_standard_refln 339s Target id: _model_site.adp_eigen_system 339s Target id: atom_type 339s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 339s typelist = list() 339s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_atom_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 339s if type not in typelist: 339s typelist = drel_runtime.aug_append(typelist,type) 339s 339s 339s 339s for type in copy(typelist): 339s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 339s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 339s 339s 339s 339s Target id: _atom_sites_cartn_transform.vector 339s Target id: _atom_type.number_in_cell 339s Found explicit loop category alias: t for atom_type 339s Target id: _model_site.fract_xyz 339s Found explicit loop category alias: m for model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _cell.reciprocal_vector_c 339s Found explicit loop category alias: c for cell 339s Target id: _atom_site.tensor_beta 339s Found explicit loop category alias: a for atom_site 339s Target id: _atom_type_scat.cromer_mann_coeffs 339s Found explicit loop category alias: t for atom_type_scat 339s Target id: _atom_site_aniso.matrix_b 339s Found explicit loop category alias: a for atom_site_aniso 339s Target id: _refine_ls.f_calc_precision 339s Target id: _refln.a_meas 339s Target id: _refln.hkl 339s Found explicit loop category alias: r for refln 339s Target id: _atom_sites_cartn_transform.mat_21 339s Target id: _atom_type.key 339s Target id: _atom_site.site_symmetry_multiplicity 339s Found explicit loop category alias: a for atom_site 339s Target id: _diffrn_reflns.limit_min 339s Found explicit loop category alias: t for diffrn_reflns 339s Target id: _cell.reciprocal_metric_tensor 339s Found explicit loop category alias: c for cell 339s Target id: _exptl_crystal.colour 339s Target id: _cell.vector_a 339s Target id: _diffrn_reflns_transf_matrix.tij 339s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 339s Target id: _refln.f_complex 339s Found explicit loop category alias: r for refln 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type_scat 339s Target id: _space_group.multiplicity 339s Target id: _refln.f_calc 339s Target id: _refln.f_meas 339s Target id: _cell.reciprocal_length_b 339s Target id: model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 339s atomlist = list() 339s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_atom_site.label'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range1 = range(len(ciffile[__pycitems[0]])) 339s for __pi1 in __loop_range1: 339s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 339s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 339s 339s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 339s 339s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 339s 339s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 339s 339s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 339s 339s 339s molelist = list() 339s dmin = ciffile['_geom.bond_distance_min'] 339s m = 0 339s n = 0 339s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 339s if m1!=0: 339s continue 339s 339s m = drel_runtime.aug_add(m,1) 339s 339s n = drel_runtime.aug_add(n,1) 339s 339s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 339s 339s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 339s 339s while True: 339s connect = "no" 339s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 339s if m2!=m: 339s continue 339s 339s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 339s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 339s print('names in cat = %s' % repr(__pyallitems)) 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('names in cat -> %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_space_group_symop.id'] 339s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 339s print('After category creation, names in cat ->' + repr(__pycitems)) 339s 339s __loop_range2 = range(len(ciffile[__pycitems[0]])) 339s for ns in __loop_range2: 339s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 339s bxyz,tran = Closest( axyz,a2,ciffile) 339s 339s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 339s 339s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 339s 339s if d>dmin and d 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 }"] 340s 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 }'] 340s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 340s def Symop (n,t,ciffile): 340s d = drel_runtime.drel_add(t,5) 340s 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])) 340s 340s 340s return Symop 340s 340s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 340s def Closest (v,w,ciffile): 340s d = numpy.subtract(v,w) 340s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 340s 340s Closest = list( [drel_runtime.drel_add(v,t),t]) 340s 340s 340s return Closest 340s 340s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 340s def SymLat (s,ciffile): 340s if s[0]==' ': 340s v = StarList([5,5,5]) 340s 340s else: 340s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 340s 340s SymLat = numpy.subtract(v,5) 340s 340s 340s return SymLat 340s 340s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 340s def SymKey (s,ciffile): 340s if s=='.': 340s n = 1 340s 340s else: 340s n = int( s[0]) 340s 340s SymKey = n 340s 340s 340s return SymKey 340s 340s Set sub_subject to space_group_symop 340s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 340s def SymEquiv (c,x,ciffile): 340s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 340s 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)) 340s 340s 340s return SymEquiv 340s 340s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 340s def AtomType (s,ciffile): 340s m = len( s) 340s n = 1 340s 340s if m>1 and s[1] not in '0123456789': 340s n = 2 340s 340s 340s if m>2 and s[2] in '+-': 340s n = 3 340s 340s 340s if m>3 and s[3] in '+-': 340s n = 4 340s 340s 340s AtomType = s[0:n] 340s 340s 340s return AtomType 340s 340s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 340s def SeitzFromJones (j,ciffile): 340s joneschrs = "123456xyz/,+- " 340s 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') 340s 340s axis = 0 340s 340s sign = 1 340s 340s inum = 0 340s 340s for i in range(0,numpy.subtract(len( j),1)+1,1): 340s c = j[i] 340s if c not in joneschrs: 340s print( 'illegal char in symmetry xyz') 340s 340s 340s if c==' ': 340s continue 340s 340s 340s if c==',': 340s axis = drel_runtime.aug_add(axis,1) 340s inum = 0 340s 340s sign = 1 340s 340s 340s elif c=='+': 340s sign = drel_runtime.drel_dot(+1,1) 340s 340s elif c=='-': 340s sign = drel_runtime.drel_dot(-1,1) 340s 340s elif c=='x': 340s s[axis,0] = sign 340s 340s elif c=='y': 340s s[axis,1] = sign 340s 340s elif c=='z': 340s s[axis,2] = sign 340s 340s else: 340s if inum==0: 340s m = int( c) 340s 340s if inum==1 and c!='/': 340s print( 'illegal num in symmetry xyz') 340s 340s 340s if inum==2: 340s n = int( c) 340s if n==5: 340s print( 'illegal translation in symmetry xyz') 340s 340s 340s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 340s 340s sign = 1 340s 340s 340s 340s inum = drel_runtime.aug_add(inum,1) 340s 340s 340s 340s 340s 340s SeitzFromJones = s 340s 340s 340s return SeitzFromJones 340s 340s demo_dic0.1.1 is a DDLm dictionary 340s Import mode All applied to following frames 340s [] 340s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 340s Expansion list:{} 340s Expansion cat/obj values: {} 340s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 340s Doing full dictionary initialisation 340s Target id: _array_structure_list.id 340s Target id: _axis.vector 340s Target id: _diffrn_detector_monolithic_element.key 340s Target id: _diffrn_scan_axis.key 340s Target id: _full_frame.frame_id 340s Target id: _axis.vector[2] 340s Target id: scan_array_data 340s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 340s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 340s 340s 340s 340s Target id: _diffrn_scan_simple.axis_id 340s Found explicit loop category alias: dss for diffrn_scan_simple 340s Target id: _diffrn_scan.number_of_scanned_axes 340s Found explicit loop category alias: ds for diffrn_scan 340s Target id: simple_data_axis 340s Set sub_subject to diffrn_scan 340s Set sub_subject to full_frame 340s Set sub_subject to diffrn_scan_simple 340s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 340s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_scan_array_data.scan_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 340s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 340s 340s frame_key = StarList([scan_id,one_frame_id]) 340s 340s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 340s 340s maxprec = 0 340s 340s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list.array_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 340s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 340s precedence = ciffile["_array_structure_list.precedence"][__pi2] 340s 340s maxprec = max( StarList([maxprec,precedence])) 340s 340s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range3 = range(len(ciffile[__pycitems[0]])) 340s for __pi3 in __loop_range3: 340s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 340s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 340s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 340s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 340s 340s 340s 340s 340s 340s 340s 340s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 340s __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')]}) 340s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 340s 340s 340s 340s 340s Target id: _diffrn_scan.number_of_detectors 340s Target id: diffrn_scan_frame 340s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 340s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 340s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 340s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 340s 340s 340s 340s Target id: _axis.key 340s Target id: _full_frame.id 340s Target id: array_data 340s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 340s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 340s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 340s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 340s 340s 340s 340s 340s Target id: _axis.vector[1] 340s Target id: _diffrn_data_frame.detector_element_key 340s Target id: _axis.offset_convention2 340s Target id: _axis.offset 340s Target id: _diffrn_scan_frame.key 340s Target id: _simple_array_axis.vector_convention2 340s Found explicit loop category alias: saa for simple_array_axis 340s Target id: _diffrn_detector.number_of_elements 340s Found explicit loop category alias: dd for diffrn_detector 340s Target id: _diffrn_detector_element.key 340s Target id: simple_array_axis 340s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 340s seen_sets = list() 340s seen_axes = list() 340s coupled_sets = list() 340s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 340s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 340s 340s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 340s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 340s 340s else: 340s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 340s 340s 340s 340s coupled_axes = list() 340s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 340s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 340s 340s 340s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_axis.id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 340s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 340s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 340s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 340s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 340s 340s 340s 340s 340s Target id: diffrn_scan_simple_frames 340s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 340s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_scan_array_data.scan_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 340s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 340s __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)]]}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 340s __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))])]}) 340s 340s 340s 340s 340s Target id: _axis.vector[3] 340s Target id: _array_structure_list_axis.id 340s Target id: _diffrn_data_frame.key 340s Found explicit loop category alias: ddf for diffrn_data_frame 340s Target id: _scan_array_data.array_data 340s Found explicit loop category alias: sad for scan_array_data 340s Set sub_subject to diffrn_scan 340s Set sub_subject to diffrn_scan_frame 340s Set sub_subject to full_frame 340s Set sub_subject to array_data 340s Target id: _diffrn_scan_simple_frames.id 340s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 340s Target id: _axis.vector_convention2 340s Target id: _diffrn_scan.frame_id_start 340s Found explicit loop category alias: ds for diffrn_scan 340s Target id: _simple_array_axis.offset_convention2 340s Found explicit loop category alias: saa for simple_array_axis 340s Target id: _full_frame.scan_id 340s All recursive calls will set allow_defaults to False 340s Recursion watch: call stack: ['_axis.key'] 340s Aliases for _axis.key: [] 340s **Now populating category axis from pulled-back category ['detector_axis', 'goniometer_axis'] 340s Source dataname set: {'vector', 'id', 'type', 'offset', 'vector_convention2'} 340s Target dataname set: {'vector_3', 'type', 'vector_convention2', 'vector_2', 'offset_1', 'system', 'rotation_axis', 'vector', 'offset', 'offset_3', 'equipment_component', 'rotation', 'key', 'equipment', 'id', 'depends_on', 'offset_2', 'vector_1', 'offset_convention2'} 340s Projecting through following datanames from detector_axis to axis{'vector', 'type', 'offset', 'vector_convention2'} 340s _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']] 340s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 340s _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']] 340s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 340s Aliases for _detector_axis.vector_convention2: [] 340s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 340s _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']] 340s _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']] 340s Source dataname set: {'type', 'id', 'vector', 'offset'} 340s Target dataname set: {'vector_3', 'type', 'vector_convention2', 'vector_2', 'offset_1', 'system', 'rotation_axis', 'vector', 'offset', 'offset_3', 'equipment_component', 'rotation', 'key', 'equipment', 'id', 'depends_on', 'offset_2', 'vector_1', 'offset_convention2'} 340s Projecting through following datanames from goniometer_axis to axis{'vector', 'type', 'offset'} 340s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 340s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 340s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 340s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 340s Reverse filter: Updating _axis.vector: was [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 340s Reverse filter: Updating _axis.type: was ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 340s Reverse filter: Updating _axis.offset: was [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 340s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 340s Now storing {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 340s Adding _axis.key, found pre-existing names: [] 340s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 340s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 340s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 340s 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']} 340s Adding _axis.vector, found pre-existing names: ['_axis.key'] 340s _axis.key: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 340s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 340s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector']}. 340s Adding _axis.type, found pre-existing names: ['_axis.vector', '_axis.key'] 340s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 340s _axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'] 340s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type']} 340s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.type'] 340s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 340s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']] 340s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset']} 340s Adding _axis.equipment, found pre-existing names: ['_axis.vector', '_axis.key', '_axis.type', '_axis.offset'] 340s _axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']] 340s _axis.equipment: is_value False provide_value False value ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer'] 341s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.vector', '_axis.type', '_axis.offset', '_axis.equipment']} 341s Fixing item order for ['_axis.key'] 341s **Tried pullbacks, obtained for axis {'_axis.key': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']], '_axis.vector': [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0']], '_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation', 'rotation'], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0'], ['0', '0', '0']], '_axis.equipment': ['detector', 'detector', 'detector', 'detector', 'detector', 'detector', 'goniometer']} 341s Set _axis.key to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 341s q ends up as:[['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector'], ['GONIOMETER_PHI', 'goniometer']] 341s CIF_CORE3.0.06 is a DDLm dictionary 341s Import mode All applied to following frames 341s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 341s TEMPL_ATTR1.4.08 is a DDLm dictionary 341s Import mode All applied to following frames 341s [] 341s Loopable cats:[] 341s Expansion list:{} 341s Expansion cat/obj values: {} 341s Keys for categories{} 341s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 341s COM_VAL1.4.05 is a DDLm dictionary 341s Import mode All applied to following frames 341s [] 341s Loopable cats:[] 341s Expansion list:{} 341s Expansion cat/obj values: {} 341s Keys for categories{} 342s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 342s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 342s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 342s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 342s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 342s Doing full dictionary initialisation 342s Target id: _geom_angle.value 342s Found explicit loop category alias: a for geom_angle 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _atom_sites_fract_transform.vector 342s Found explicit loop category alias: t for atom_sites_fract_transform 342s Target id: _atom_sites_cartn_transform.matrix 342s Target id: _geom_hbond.distance_da 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _space_group_symop.seitz_matrix 342s Target id: _geom_bond.distance 342s Found explicit loop category alias: b for geom_bond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _geom_hbond.distance_dh 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _atom_type_scat.dispersion_imag 342s Found explicit loop category alias: q for atom_type_scat 342s Target id: geom_bond 342s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 342s dmin = ciffile['_geom.bond_distance_min'] 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for i in __loop_range1: 342s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for j in __loop_range2: 342s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 342s continue 342s 342s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 342s 342s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 342s continue 342s 342s 342s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 342s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 342s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 342s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 342s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 342s 342s 342s 342s 342s 342s 342s Target id: _cell.volume 342s Found explicit loop category alias: c for cell 342s Target id: _refln.sin_theta_over_lambda 342s Found explicit loop category alias: r for refln 342s Target id: _refln.b_calc 342s Target id: geom_angle 342s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 342s dmin = ciffile['_geom.bond_distance_min'] 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for i in __loop_range1: 342s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for j in __loop_range2: 342s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 342s continue 342s 342s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 342s 342s d1 = numpy.linalg.norm( v1) 342s 342s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 342s continue 342s 342s 342s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 342s 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range3 = range(len(ciffile[__pycitems[0]])) 342s __loop_range3 = [a for a in __loop_range3 if a > j] 342s for k in __loop_range3: 342s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 342s continue 342s 342s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 342s 342s d2 = numpy.linalg.norm( v2) 342s 342s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 342s continue 342s 342s 342s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 342s 342s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 342s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 342s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 342s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 342s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 342s 342s 342s 342s 342s 342s 342s 342s 342s Target id: _atom_sites_cartn_transform.mat_31 342s Target id: _atom_sites_fract_transform.matrix 342s Found explicit loop category alias: a for atom_sites_fract_transform 342s Target id: _refln.b_meas 342s Target id: _exptl_crystal.density_diffrn 342s Target id: _reflns_shell.d_res_limits 342s Found explicit loop category alias: s for reflns_shell 342s Target id: _refln.phase_calc 342s Target id: _cell.vector_c 342s Target id: _diffrn_refln.hkl 342s Found explicit loop category alias: a for diffrn_refln 342s Target id: _atom_site.type_symbol 342s Target id: _reflns.limit_max 342s Found explicit loop category alias: t for reflns 342s Target id: _cell.reciprocal_angle_gamma 342s Found explicit loop category alias: c for cell 342s Target id: _refine_diff.density_rms 342s Target id: _model_site.radius_bond 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Target id: _atom_site_aniso.matrix_u 342s Found explicit loop category alias: a for atom_site_aniso 342s Target id: _refln.intensity_calc 342s Target id: _cell.atomic_mass 342s Target id: _refln.f_squared_meas_su 342s Target id: geom_torsion 342s Syntax error at position 1410, line 137732 token =, value = 342s Surrounding text: .atom_site_label_1 = m1.label 342s .atom_site_label_2 *= m2.label 342s .atom_site_label_3 = m3.label 342s 342s Syntax error in method for geom_torsion; leaving as is 342s ("", 'SyntaxError()') 342s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 342s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 342s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 342s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 342s tok = call_errorfunc(self.errorfunc, errtoken, self) 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 342s r = errorfunc(token) 342s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 342s raise SyntaxError 342s None 342s Target id: _atom_sites_cartn_transform.mat_32 342s Target id: _space_group_symop.rt 342s Target id: _space_group_symop.t 342s Target id: _model_site.adp_matrix_beta 342s Found explicit loop category alias: m for model_site 342s Set sub_subject to atom_site 342s Set sub_subject to space_group_symop 342s Target id: _refln.form_factor_table 342s Found explicit loop category alias: r for refln 342s Target id: _space_group.crystal_system 342s Target id: _atom_type_scat.dispersion 342s Found explicit loop category alias: s for atom_type_scat 342s Target id: _atom_type_scat.hi_ang_fox_coeffs 342s Found explicit loop category alias: t for atom_type_scat 342s Target id: _refine_diff.density_min 342s Target id: _cell.reciprocal_orthogonal_matrix 342s Target id: _atom_site.fract_xyz 342s Found explicit loop category alias: a for atom_site 342s Target id: _cell.orthogonal_matrix 342s Found explicit loop category alias: c for cell 342s Target id: _diffrn_orient_refln.hkl 342s Found explicit loop category alias: a for diffrn_orient_refln 342s Target id: _atom_sites_cartn_transform.mat_22 342s Target id: _cell.reciprocal_length_c 342s Target id: _refln.f_squared_calc 342s Target id: _atom_type.radius_contact 342s Target id: _geom_contact.distance 342s Found explicit loop category alias: c for geom_contact 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _reflns.limit_min 342s Found explicit loop category alias: t for reflns 342s Target id: _cell.convert_uiso_to_uij 342s Found explicit loop category alias: c for cell 342s Target id: _geom_hbond.angle_dha 342s Found explicit loop category alias: a for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _cell.reciprocal_vector_b 342s Found explicit loop category alias: c for cell 342s Target id: _diffrn_orient_matrix.ubij 342s Found explicit loop category alias: o for diffrn_orient_matrix 342s Target id: geom_contact 342s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 342s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 342s 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_model_site.symop"][__pi2]!='1_555': 342s continue 342s 342s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 342s 342s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 342s 342s label = ciffile["_model_site.label"][__pi2] 342s 342s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_space_group_symop.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range3 = range(len(ciffile[__pycitems[0]])) 342s for ns in __loop_range3: 342s 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]) 342s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s tran = list( StarList([i,j,k])) 342s bxyz = drel_runtime.drel_add(axyz,tran) 342s 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 342s 342s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 342s 342s if dradc: 342s continue 342s 342s 342s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 342s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 342s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 342s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 342s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s Target id: _atom_sites_cartn_transform.mat_13 342s Target id: _refln.d_spacing 342s Target id: _atom_site.cartn_xyz 342s Found explicit loop category alias: a for atom_site 342s Target id: _refine_diff.density_max 342s Target id: _refln.a_calc 342s Target id: _cell.reciprocal_vector_a 342s Found explicit loop category alias: c for cell 342s Target id: _cell.convert_uij_to_betaij 342s Found explicit loop category alias: c for cell 342s Target id: _refln.f_meas_su 342s Target id: _cell_measurement_refln.hkl 342s Found explicit loop category alias: c for cell_measurement_refln 342s Target id: _cell.vector_b 342s Target id: _model_site.radius_contact 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Target id: _refine_ls.r_factor_all 342s Target id: _display_colour.rgb 342s Found explicit loop category alias: c for display_colour 342s Target id: _exptl_crystal.f_000 342s Target id: _atom_sites_cartn_transform.mat_11 342s Target id: _cell.reciprocal_length_a 342s Target id: _space_group_symop.r 342s Target id: _atom_site_aniso.type_symbol 342s Target id: _refln.f_squared_meas 342s Target id: _cell.reciprocal_angle_beta 342s Found explicit loop category alias: c for cell 342s Target id: _model_site.type_symbol 342s Target id: _geom_hbond.distance_ha 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _atom_sites_cartn_transform.mat_23 342s Target id: _exptl_crystal_face.hkl 342s Found explicit loop category alias: f for exptl_crystal_face 342s Target id: _atom_sites_cartn_transform.mat_12 342s Target id: _cell.reciprocal_angle_alpha 342s Found explicit loop category alias: c for cell 342s Target id: _atom_type_scat.dispersion_real 342s Found explicit loop category alias: q for atom_type_scat 342s Target id: _diffrn_standard_refln.hkl 342s Found explicit loop category alias: d for diffrn_standard_refln 342s Target id: _model_site.adp_eigen_system 342s Target id: atom_type 342s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 342s typelist = list() 342s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_atom_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 342s if type not in typelist: 342s typelist = drel_runtime.aug_append(typelist,type) 342s 342s 342s 342s for type in copy(typelist): 342s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 342s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 342s 342s 342s 342s Target id: _atom_sites_cartn_transform.vector 342s Target id: _atom_type.number_in_cell 342s Found explicit loop category alias: t for atom_type 342s Target id: _model_site.fract_xyz 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _cell.reciprocal_vector_c 342s Found explicit loop category alias: c for cell 342s Target id: _atom_site.tensor_beta 342s Found explicit loop category alias: a for atom_site 342s Target id: _atom_type_scat.cromer_mann_coeffs 342s Found explicit loop category alias: t for atom_type_scat 342s Target id: _atom_site_aniso.matrix_b 342s Found explicit loop category alias: a for atom_site_aniso 342s Target id: _refine_ls.f_calc_precision 342s Target id: _refln.a_meas 342s Target id: _refln.hkl 342s Found explicit loop category alias: r for refln 342s Target id: _atom_sites_cartn_transform.mat_21 342s Target id: _atom_type.key 342s Target id: _atom_site.site_symmetry_multiplicity 342s Found explicit loop category alias: a for atom_site 342s Target id: _diffrn_reflns.limit_min 342s Found explicit loop category alias: t for diffrn_reflns 342s Target id: _cell.reciprocal_metric_tensor 342s Found explicit loop category alias: c for cell 342s Target id: _exptl_crystal.colour 342s Target id: _cell.vector_a 342s Target id: _diffrn_reflns_transf_matrix.tij 342s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 342s Target id: _refln.f_complex 342s Found explicit loop category alias: r for refln 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type_scat 342s Target id: _space_group.multiplicity 342s Target id: _refln.f_calc 342s Target id: _refln.f_meas 342s Target id: _cell.reciprocal_length_b 342s Target id: model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 342s atomlist = list() 342s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_atom_site.label'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 342s 342s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 342s 342s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 342s 342s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 342s 342s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 342s 342s 342s molelist = list() 342s dmin = ciffile['_geom.bond_distance_min'] 342s m = 0 342s n = 0 342s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 342s if m1!=0: 342s continue 342s 342s m = drel_runtime.aug_add(m,1) 342s 342s n = drel_runtime.aug_add(n,1) 342s 342s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 342s 342s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 342s 342s while True: 342s connect = "no" 342s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 342s if m2!=m: 342s continue 342s 342s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 342s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_space_group_symop.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for ns in __loop_range2: 342s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 342s bxyz,tran = Closest( axyz,a2,ciffile) 342s 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 342s 342s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 342s 342s if d>dmin and d 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 }"] 342s 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 }'] 342s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 342s def Symop (n,t,ciffile): 342s d = drel_runtime.drel_add(t,5) 342s 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])) 342s 342s 342s return Symop 342s 342s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 342s def Closest (v,w,ciffile): 342s d = numpy.subtract(v,w) 342s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 342s 342s Closest = list( [drel_runtime.drel_add(v,t),t]) 342s 342s 342s return Closest 342s 342s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 342s def SymLat (s,ciffile): 342s if s[0]==' ': 342s v = StarList([5,5,5]) 342s 342s else: 342s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 342s 342s SymLat = numpy.subtract(v,5) 342s 342s 342s return SymLat 342s 342s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 342s def SymKey (s,ciffile): 342s if s=='.': 342s n = 1 342s 342s else: 342s n = int( s[0]) 342s 342s SymKey = n 342s 342s 342s return SymKey 342s 342s Set sub_subject to space_group_symop 342s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 342s def SymEquiv (c,x,ciffile): 342s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 342s 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)) 342s 342s 342s return SymEquiv 342s 342s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 342s def AtomType (s,ciffile): 342s m = len( s) 342s n = 1 342s 342s if m>1 and s[1] not in '0123456789': 342s n = 2 342s 342s 342s if m>2 and s[2] in '+-': 342s n = 3 342s 342s 342s if m>3 and s[3] in '+-': 342s n = 4 342s 342s 342s AtomType = s[0:n] 342s 342s 342s return AtomType 342s 342s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 342s def SeitzFromJones (j,ciffile): 342s joneschrs = "123456xyz/,+- " 342s 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') 342s 342s axis = 0 342s 342s sign = 1 342s 342s inum = 0 342s 342s for i in range(0,numpy.subtract(len( j),1)+1,1): 342s c = j[i] 342s if c not in joneschrs: 342s print( 'illegal char in symmetry xyz') 342s 342s 342s if c==' ': 342s continue 342s 342s 342s if c==',': 342s axis = drel_runtime.aug_add(axis,1) 342s inum = 0 342s 342s sign = 1 342s 342s 342s elif c=='+': 342s sign = drel_runtime.drel_dot(+1,1) 342s 342s elif c=='-': 342s sign = drel_runtime.drel_dot(-1,1) 342s 342s elif c=='x': 342s s[axis,0] = sign 342s 342s elif c=='y': 342s s[axis,1] = sign 342s 342s elif c=='z': 342s s[axis,2] = sign 342s 342s else: 342s if inum==0: 342s m = int( c) 342s 342s if inum==1 and c!='/': 342s print( 'illegal num in symmetry xyz') 342s 342s 342s if inum==2: 342s n = int( c) 342s if n==5: 342s print( 'illegal translation in symmetry xyz') 342s 342s 342s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 342s 342s sign = 1 342s 342s 342s 342s inum = drel_runtime.aug_add(inum,1) 342s 342s 342s 342s 342s 342s SeitzFromJones = s 342s 342s 342s return SeitzFromJones 342s 342s demo_dic0.1.1 is a DDLm dictionary 342s Import mode All applied to following frames 342s [] 342s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 342s Expansion list:{} 342s Expansion cat/obj values: {} 342s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 342s Doing full dictionary initialisation 342s Target id: _array_structure_list.id 342s Target id: _axis.vector 342s Target id: _diffrn_detector_monolithic_element.key 342s Target id: _diffrn_scan_axis.key 342s Target id: _full_frame.frame_id 342s Target id: _axis.vector[2] 342s Target id: scan_array_data 342s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 342s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 342s 342s 342s 342s Target id: _diffrn_scan_simple.axis_id 342s Found explicit loop category alias: dss for diffrn_scan_simple 342s Target id: _diffrn_scan.number_of_scanned_axes 342s Found explicit loop category alias: ds for diffrn_scan 342s Target id: simple_data_axis 342s Set sub_subject to diffrn_scan 342s Set sub_subject to full_frame 342s Set sub_subject to diffrn_scan_simple 342s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 342s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_scan_array_data.scan_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 342s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 342s 342s frame_key = StarList([scan_id,one_frame_id]) 342s 342s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 342s 342s maxprec = 0 342s 342s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list.array_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 342s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 342s precedence = ciffile["_array_structure_list.precedence"][__pi2] 342s 342s maxprec = max( StarList([maxprec,precedence])) 342s 342s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range3 = range(len(ciffile[__pycitems[0]])) 342s for __pi3 in __loop_range3: 342s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 342s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 342s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 342s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 342s 342s 342s 342s 342s 342s 342s 342s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 342s __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')]}) 342s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 342s 342s 342s 342s 342s Target id: _diffrn_scan.number_of_detectors 342s Target id: diffrn_scan_frame 342s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 342s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 342s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 342s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 342s 342s 342s 342s Target id: _axis.key 342s Target id: _full_frame.id 342s Target id: array_data 342s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 342s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 342s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 342s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 342s 342s 342s 342s 342s Target id: _axis.vector[1] 342s Target id: _diffrn_data_frame.detector_element_key 342s Target id: _axis.offset_convention2 342s Target id: _axis.offset 342s Target id: _diffrn_scan_frame.key 342s Target id: _simple_array_axis.vector_convention2 342s Found explicit loop category alias: saa for simple_array_axis 342s Target id: _diffrn_detector.number_of_elements 342s Found explicit loop category alias: dd for diffrn_detector 342s Target id: _diffrn_detector_element.key 342s Target id: simple_array_axis 342s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 342s seen_sets = list() 342s seen_axes = list() 342s coupled_sets = list() 342s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 342s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 342s 342s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 342s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 342s 342s else: 342s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 342s 342s 342s 342s coupled_axes = list() 342s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 342s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 342s 342s 342s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_axis.id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range2 = range(len(ciffile[__pycitems[0]])) 342s for __pi2 in __loop_range2: 342s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 342s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 342s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 342s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 342s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 342s 342s 342s 342s 342s Target id: diffrn_scan_simple_frames 342s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 342s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 342s print('names in cat = %s' % repr(__pyallitems)) 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('names in cat -> %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_scan_array_data.scan_id'] 342s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 342s print('After category creation, names in cat ->' + repr(__pycitems)) 342s 342s __loop_range1 = range(len(ciffile[__pycitems[0]])) 342s for __pi1 in __loop_range1: 342s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 342s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 342s __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)]]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 342s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 342s __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))])]}) 342s 342s 342s 342s 342s Target id: _axis.vector[3] 342s Target id: _array_structure_list_axis.id 342s Target id: _diffrn_data_frame.key 342s Found explicit loop category alias: ddf for diffrn_data_frame 342s Target id: _scan_array_data.array_data 342s Found explicit loop category alias: sad for scan_array_data 342s Set sub_subject to diffrn_scan 342s Set sub_subject to diffrn_scan_frame 342s Set sub_subject to full_frame 342s Set sub_subject to array_data 342s Target id: _diffrn_scan_simple_frames.id 342s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 342s Target id: _axis.vector_convention2 342s Target id: _diffrn_scan.frame_id_start 342s Found explicit loop category alias: ds for diffrn_scan 342s Target id: _simple_array_axis.offset_convention2 342s Found explicit loop category alias: saa for simple_array_axis 342s Target id: _full_frame.scan_id 342s All recursive calls will set allow_defaults to False 342s Recursion watch: call stack: ['_diffrn_data_frame.key'] 342s Aliases for _diffrn_data_frame.key: [] 342s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 342s Using _full_frame.id to populate _diffrn_data_frame.key 342s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 342s Source dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_id', 'array_id', 'detector_element_key'} 342s Target dataname set: {'center_slow', 'binary_id', 'array_section_id', 'details', 'detector_id', 'id', 'center_fast', 'scan_id', 'detector_element_id', 'center_units', 'key', 'array_id', 'detector_element_key'} 342s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'detector_element_id', 'array_id'} 342s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 342s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 342s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 342s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 342s 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']} 342s Adding _diffrn_data_frame.key, found pre-existing names: [] 342s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 342s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 342s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 342s 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']} 342s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 342s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 342s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 342s 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']} 342s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] 342s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 342s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 344s 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']}. 344s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] 344s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 344s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 344s 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']} 344s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] 344s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 344s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 344s 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']} 344s Fixing item order for ['_diffrn_data_frame.key'] 344s **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']} 344s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 344s CIF_CORE3.0.06 is a DDLm dictionary 344s Import mode All applied to following frames 344s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 344s TEMPL_ATTR1.4.08 is a DDLm dictionary 344s Import mode All applied to following frames 344s [] 344s Loopable cats:[] 344s Expansion list:{} 344s Expansion cat/obj values: {} 344s Keys for categories{} 344s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 344s COM_VAL1.4.05 is a DDLm dictionary 344s Import mode All applied to following frames 344s [] 344s Loopable cats:[] 344s Expansion list:{} 344s Expansion cat/obj values: {} 344s Keys for categories{} 344s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 344s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 344s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 344s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 344s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 344s Doing full dictionary initialisation 344s Target id: _geom_angle.value 344s Found explicit loop category alias: a for geom_angle 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _atom_sites_fract_transform.vector 344s Found explicit loop category alias: t for atom_sites_fract_transform 344s Target id: _atom_sites_cartn_transform.matrix 344s Target id: _geom_hbond.distance_da 344s Found explicit loop category alias: g for geom_hbond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _space_group_symop.seitz_matrix 344s Target id: _geom_bond.distance 344s Found explicit loop category alias: b for geom_bond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _geom_hbond.distance_dh 344s Found explicit loop category alias: g for geom_hbond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _atom_type_scat.dispersion_imag 344s Found explicit loop category alias: q for atom_type_scat 344s Target id: geom_bond 344s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 344s dmin = ciffile['_geom.bond_distance_min'] 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for i in __loop_range1: 344s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for j in __loop_range2: 344s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 344s continue 344s 344s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 344s 344s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 344s continue 344s 344s 344s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 344s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 344s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 344s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 344s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 344s 344s 344s 344s 344s 344s 344s Target id: _cell.volume 344s Found explicit loop category alias: c for cell 344s Target id: _refln.sin_theta_over_lambda 344s Found explicit loop category alias: r for refln 344s Target id: _refln.b_calc 344s Target id: geom_angle 344s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 344s dmin = ciffile['_geom.bond_distance_min'] 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for i in __loop_range1: 344s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for j in __loop_range2: 344s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 344s continue 344s 344s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 344s 344s d1 = numpy.linalg.norm( v1) 344s 344s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 344s continue 344s 344s 344s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 344s 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range3 = range(len(ciffile[__pycitems[0]])) 344s __loop_range3 = [a for a in __loop_range3 if a > j] 344s for k in __loop_range3: 344s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 344s continue 344s 344s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 344s 344s d2 = numpy.linalg.norm( v2) 344s 344s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 344s continue 344s 344s 344s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 344s 344s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 344s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 344s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 344s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 344s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 344s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 344s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 344s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 344s 344s 344s 344s 344s 344s 344s 344s 344s Target id: _atom_sites_cartn_transform.mat_31 344s Target id: _atom_sites_fract_transform.matrix 344s Found explicit loop category alias: a for atom_sites_fract_transform 344s Target id: _refln.b_meas 344s Target id: _exptl_crystal.density_diffrn 344s Target id: _reflns_shell.d_res_limits 344s Found explicit loop category alias: s for reflns_shell 344s Target id: _refln.phase_calc 344s Target id: _cell.vector_c 344s Target id: _diffrn_refln.hkl 344s Found explicit loop category alias: a for diffrn_refln 344s Target id: _atom_site.type_symbol 344s Target id: _reflns.limit_max 344s Found explicit loop category alias: t for reflns 344s Target id: _cell.reciprocal_angle_gamma 344s Found explicit loop category alias: c for cell 344s Target id: _refine_diff.density_rms 344s Target id: _model_site.radius_bond 344s Found explicit loop category alias: m for model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s Target id: _atom_site_aniso.matrix_u 344s Found explicit loop category alias: a for atom_site_aniso 344s Target id: _refln.intensity_calc 344s Target id: _cell.atomic_mass 344s Target id: _refln.f_squared_meas_su 344s Target id: geom_torsion 344s Syntax error at position 1410, line 144453 token =, value = 344s Surrounding text: .atom_site_label_1 = m1.label 344s .atom_site_label_2 *= m2.label 344s .atom_site_label_3 = m3.label 344s 344s Syntax error in method for geom_torsion; leaving as is 344s ("", 'SyntaxError()') 344s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 344s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 344s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 344s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 344s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 344s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 344s tok = call_errorfunc(self.errorfunc, errtoken, self) 344s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 344s r = errorfunc(token) 344s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 344s raise SyntaxError 344s None 344s Target id: _atom_sites_cartn_transform.mat_32 344s Target id: _space_group_symop.rt 344s Target id: _space_group_symop.t 344s Target id: _model_site.adp_matrix_beta 344s Found explicit loop category alias: m for model_site 344s Set sub_subject to atom_site 344s Set sub_subject to space_group_symop 344s Target id: _refln.form_factor_table 344s Found explicit loop category alias: r for refln 344s Target id: _space_group.crystal_system 344s Target id: _atom_type_scat.dispersion 344s Found explicit loop category alias: s for atom_type_scat 344s Target id: _atom_type_scat.hi_ang_fox_coeffs 344s Found explicit loop category alias: t for atom_type_scat 344s Target id: _refine_diff.density_min 344s Target id: _cell.reciprocal_orthogonal_matrix 344s Target id: _atom_site.fract_xyz 344s Found explicit loop category alias: a for atom_site 344s Target id: _cell.orthogonal_matrix 344s Found explicit loop category alias: c for cell 344s Target id: _diffrn_orient_refln.hkl 344s Found explicit loop category alias: a for diffrn_orient_refln 344s Target id: _atom_sites_cartn_transform.mat_22 344s Target id: _cell.reciprocal_length_c 344s Target id: _refln.f_squared_calc 344s Target id: _atom_type.radius_contact 344s Target id: _geom_contact.distance 344s Found explicit loop category alias: c for geom_contact 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _reflns.limit_min 344s Found explicit loop category alias: t for reflns 344s Target id: _cell.convert_uiso_to_uij 344s Found explicit loop category alias: c for cell 344s Target id: _geom_hbond.angle_dha 344s Found explicit loop category alias: a for geom_hbond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _cell.reciprocal_vector_b 344s Found explicit loop category alias: c for cell 344s Target id: _diffrn_orient_matrix.ubij 344s Found explicit loop category alias: o for diffrn_orient_matrix 344s Target id: geom_contact 344s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for __pi1 in __loop_range1: 344s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 344s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 344s 344s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_model_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for __pi2 in __loop_range2: 344s if ciffile["_model_site.symop"][__pi2]!='1_555': 344s continue 344s 344s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 344s 344s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 344s 344s label = ciffile["_model_site.label"][__pi2] 344s 344s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_space_group_symop.id'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range3 = range(len(ciffile[__pycitems[0]])) 344s for ns in __loop_range3: 344s 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]) 344s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 344s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 344s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 344s tran = list( StarList([i,j,k])) 344s bxyz = drel_runtime.drel_add(axyz,tran) 344s 344s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 344s 344s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 344s 344s if dradc: 344s continue 344s 344s 344s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 344s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 344s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 344s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 344s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 344s 344s 344s 344s 344s 344s 344s 344s 344s 344s 344s 344s 344s Target id: _atom_sites_cartn_transform.mat_13 344s Target id: _refln.d_spacing 344s Target id: _atom_site.cartn_xyz 344s Found explicit loop category alias: a for atom_site 344s Target id: _refine_diff.density_max 344s Target id: _refln.a_calc 344s Target id: _cell.reciprocal_vector_a 344s Found explicit loop category alias: c for cell 344s Target id: _cell.convert_uij_to_betaij 344s Found explicit loop category alias: c for cell 344s Target id: _refln.f_meas_su 344s Target id: _cell_measurement_refln.hkl 344s Found explicit loop category alias: c for cell_measurement_refln 344s Target id: _cell.vector_b 344s Target id: _model_site.radius_contact 344s Found explicit loop category alias: m for model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s Target id: _refine_ls.r_factor_all 344s Target id: _display_colour.rgb 344s Found explicit loop category alias: c for display_colour 344s Target id: _exptl_crystal.f_000 344s Target id: _atom_sites_cartn_transform.mat_11 344s Target id: _cell.reciprocal_length_a 344s Target id: _space_group_symop.r 344s Target id: _atom_site_aniso.type_symbol 344s Target id: _refln.f_squared_meas 344s Target id: _cell.reciprocal_angle_beta 344s Found explicit loop category alias: c for cell 344s Target id: _model_site.type_symbol 344s Target id: _geom_hbond.distance_ha 344s Found explicit loop category alias: g for geom_hbond 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _atom_sites_cartn_transform.mat_23 344s Target id: _exptl_crystal_face.hkl 344s Found explicit loop category alias: f for exptl_crystal_face 344s Target id: _atom_sites_cartn_transform.mat_12 344s Target id: _cell.reciprocal_angle_alpha 344s Found explicit loop category alias: c for cell 344s Target id: _atom_type_scat.dispersion_real 344s Found explicit loop category alias: q for atom_type_scat 344s Target id: _diffrn_standard_refln.hkl 344s Found explicit loop category alias: d for diffrn_standard_refln 344s Target id: _model_site.adp_eigen_system 344s Target id: atom_type 344s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 344s typelist = list() 344s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_atom_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for __pi1 in __loop_range1: 344s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 344s if type not in typelist: 344s typelist = drel_runtime.aug_append(typelist,type) 344s 344s 344s 344s for type in copy(typelist): 344s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 344s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 344s 344s 344s 344s Target id: _atom_sites_cartn_transform.vector 344s Target id: _atom_type.number_in_cell 344s Found explicit loop category alias: t for atom_type 344s Target id: _model_site.fract_xyz 344s Found explicit loop category alias: m for model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_site 344s Target id: _cell.reciprocal_vector_c 344s Found explicit loop category alias: c for cell 344s Target id: _atom_site.tensor_beta 344s Found explicit loop category alias: a for atom_site 344s Target id: _atom_type_scat.cromer_mann_coeffs 344s Found explicit loop category alias: t for atom_type_scat 344s Target id: _atom_site_aniso.matrix_b 344s Found explicit loop category alias: a for atom_site_aniso 344s Target id: _refine_ls.f_calc_precision 344s Target id: _refln.a_meas 344s Target id: _refln.hkl 344s Found explicit loop category alias: r for refln 344s Target id: _atom_sites_cartn_transform.mat_21 344s Target id: _atom_type.key 344s Target id: _atom_site.site_symmetry_multiplicity 344s Found explicit loop category alias: a for atom_site 344s Target id: _diffrn_reflns.limit_min 344s Found explicit loop category alias: t for diffrn_reflns 344s Target id: _cell.reciprocal_metric_tensor 344s Found explicit loop category alias: c for cell 344s Target id: _exptl_crystal.colour 344s Target id: _cell.vector_a 344s Target id: _diffrn_reflns_transf_matrix.tij 344s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 344s Target id: _refln.f_complex 344s Found explicit loop category alias: r for refln 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type_scat 344s Target id: _space_group.multiplicity 344s Target id: _refln.f_calc 344s Target id: _refln.f_meas 344s Target id: _cell.reciprocal_length_b 344s Target id: model_site 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s Found category used as item tag: subscribing 344s Set sub_subject to atom_type 344s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 344s atomlist = list() 344s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_atom_site.label'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range1 = range(len(ciffile[__pycitems[0]])) 344s for __pi1 in __loop_range1: 344s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 344s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 344s 344s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 344s 344s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 344s 344s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 344s 344s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 344s 344s 344s molelist = list() 344s dmin = ciffile['_geom.bond_distance_min'] 344s m = 0 344s n = 0 344s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 344s if m1!=0: 344s continue 344s 344s m = drel_runtime.aug_add(m,1) 344s 344s n = drel_runtime.aug_add(n,1) 344s 344s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 344s 344s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 344s 344s while True: 344s connect = "no" 344s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 344s if m2!=m: 344s continue 344s 344s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 344s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 344s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 344s print('names in cat = %s' % repr(__pyallitems)) 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('names in cat -> %s' % repr(__pycitems)) 344s if len(__pycitems)==0: 344s __pydummy = ciffile['_space_group_symop.id'] 344s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 344s print('After category creation, names in cat ->' + repr(__pycitems)) 344s 344s __loop_range2 = range(len(ciffile[__pycitems[0]])) 344s for ns in __loop_range2: 344s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 344s bxyz,tran = Closest( axyz,a2,ciffile) 344s 344s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 344s 344s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 344s 344s if d>dmin and d 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 }"] 345s 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 }'] 345s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 345s def Symop (n,t,ciffile): 345s d = drel_runtime.drel_add(t,5) 345s 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])) 345s 345s 345s return Symop 345s 345s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 345s def Closest (v,w,ciffile): 345s d = numpy.subtract(v,w) 345s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 345s 345s Closest = list( [drel_runtime.drel_add(v,t),t]) 345s 345s 345s return Closest 345s 345s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 345s def SymLat (s,ciffile): 345s if s[0]==' ': 345s v = StarList([5,5,5]) 345s 345s else: 345s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 345s 345s SymLat = numpy.subtract(v,5) 345s 345s 345s return SymLat 345s 345s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 345s def SymKey (s,ciffile): 345s if s=='.': 345s n = 1 345s 345s else: 345s n = int( s[0]) 345s 345s SymKey = n 345s 345s 345s return SymKey 345s 345s Set sub_subject to space_group_symop 345s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 345s def SymEquiv (c,x,ciffile): 345s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 345s 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)) 345s 345s 345s return SymEquiv 345s 345s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 345s def AtomType (s,ciffile): 345s m = len( s) 345s n = 1 345s 345s if m>1 and s[1] not in '0123456789': 345s n = 2 345s 345s 345s if m>2 and s[2] in '+-': 345s n = 3 345s 345s 345s if m>3 and s[3] in '+-': 345s n = 4 345s 345s 345s AtomType = s[0:n] 345s 345s 345s return AtomType 345s 345s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 345s def SeitzFromJones (j,ciffile): 345s joneschrs = "123456xyz/,+- " 345s 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') 345s 345s axis = 0 345s 345s sign = 1 345s 345s inum = 0 345s 345s for i in range(0,numpy.subtract(len( j),1)+1,1): 345s c = j[i] 345s if c not in joneschrs: 345s print( 'illegal char in symmetry xyz') 345s 345s 345s if c==' ': 345s continue 345s 345s 345s if c==',': 345s axis = drel_runtime.aug_add(axis,1) 345s inum = 0 345s 345s sign = 1 345s 345s 345s elif c=='+': 345s sign = drel_runtime.drel_dot(+1,1) 345s 345s elif c=='-': 345s sign = drel_runtime.drel_dot(-1,1) 345s 345s elif c=='x': 345s s[axis,0] = sign 345s 345s elif c=='y': 345s s[axis,1] = sign 345s 345s elif c=='z': 345s s[axis,2] = sign 345s 345s else: 345s if inum==0: 345s m = int( c) 345s 345s if inum==1 and c!='/': 345s print( 'illegal num in symmetry xyz') 345s 345s 345s if inum==2: 345s n = int( c) 345s if n==5: 345s print( 'illegal translation in symmetry xyz') 345s 345s 345s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 345s 345s sign = 1 345s 345s 345s 345s inum = drel_runtime.aug_add(inum,1) 345s 345s 345s 345s 345s 345s SeitzFromJones = s 345s 345s 345s return SeitzFromJones 345s 345s demo_dic0.1.1 is a DDLm dictionary 345s Import mode All applied to following frames 345s [] 345s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 345s Expansion list:{} 345s Expansion cat/obj values: {} 345s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 345s Doing full dictionary initialisation 345s Target id: _array_structure_list.id 345s Target id: _axis.vector 345s Target id: _diffrn_detector_monolithic_element.key 345s Target id: _diffrn_scan_axis.key 345s Target id: _full_frame.frame_id 345s Target id: _axis.vector[2] 345s Target id: scan_array_data 345s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 345s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 345s 345s 345s 345s Target id: _diffrn_scan_simple.axis_id 345s Found explicit loop category alias: dss for diffrn_scan_simple 345s Target id: _diffrn_scan.number_of_scanned_axes 345s Found explicit loop category alias: ds for diffrn_scan 345s Target id: simple_data_axis 345s Set sub_subject to diffrn_scan 345s Set sub_subject to full_frame 345s Set sub_subject to diffrn_scan_simple 345s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 345s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_scan_array_data.scan_id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 345s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 345s 345s frame_key = StarList([scan_id,one_frame_id]) 345s 345s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 345s 345s maxprec = 0 345s 345s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_array_structure_list.array_id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for __pi2 in __loop_range2: 345s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 345s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 345s precedence = ciffile["_array_structure_list.precedence"][__pi2] 345s 345s maxprec = max( StarList([maxprec,precedence])) 345s 345s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range3 = range(len(ciffile[__pycitems[0]])) 345s for __pi3 in __loop_range3: 345s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 345s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 345s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 345s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 345s 345s 345s 345s 345s 345s 345s 345s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 345s __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')]}) 345s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 345s 345s 345s 345s 345s Target id: _diffrn_scan.number_of_detectors 345s Target id: diffrn_scan_frame 345s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 345s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 345s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 345s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 345s 345s 345s 345s Target id: _axis.key 345s Target id: _full_frame.id 345s Target id: array_data 345s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 345s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for __pi2 in __loop_range2: 345s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 345s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 345s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 345s 345s 345s 345s 345s Target id: _axis.vector[1] 345s Target id: _diffrn_data_frame.detector_element_key 345s Target id: _axis.offset_convention2 345s Target id: _axis.offset 345s Target id: _diffrn_scan_frame.key 345s Target id: _simple_array_axis.vector_convention2 345s Found explicit loop category alias: saa for simple_array_axis 345s Target id: _diffrn_detector.number_of_elements 345s Found explicit loop category alias: dd for diffrn_detector 345s Target id: _diffrn_detector_element.key 345s Target id: simple_array_axis 345s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 345s seen_sets = list() 345s seen_axes = list() 345s coupled_sets = list() 345s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 345s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 345s 345s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 345s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 345s 345s else: 345s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 345s 345s 345s 345s coupled_axes = list() 345s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for __pi2 in __loop_range2: 345s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 345s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 345s 345s 345s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_axis.id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range2 = range(len(ciffile[__pycitems[0]])) 345s for __pi2 in __loop_range2: 345s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 345s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 345s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 345s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 345s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 345s 345s 345s 345s 345s Target id: diffrn_scan_simple_frames 345s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 345s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 345s print('names in cat = %s' % repr(__pyallitems)) 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('names in cat -> %s' % repr(__pycitems)) 345s if len(__pycitems)==0: 345s __pydummy = ciffile['_scan_array_data.scan_id'] 345s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 345s print('After category creation, names in cat ->' + repr(__pycitems)) 345s 345s __loop_range1 = range(len(ciffile[__pycitems[0]])) 345s for __pi1 in __loop_range1: 345s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 345s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 345s __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)]]}) 345s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 345s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 345s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 345s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 345s __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))])]}) 345s 345s 345s 345s 345s Target id: _axis.vector[3] 345s Target id: _array_structure_list_axis.id 345s Target id: _diffrn_data_frame.key 345s Found explicit loop category alias: ddf for diffrn_data_frame 345s Target id: _scan_array_data.array_data 345s Found explicit loop category alias: sad for scan_array_data 345s Set sub_subject to diffrn_scan 345s Set sub_subject to diffrn_scan_frame 345s Set sub_subject to full_frame 345s Set sub_subject to array_data 345s Target id: _diffrn_scan_simple_frames.id 345s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 345s Target id: _axis.vector_convention2 345s Target id: _diffrn_scan.frame_id_start 345s Found explicit loop category alias: ds for diffrn_scan 345s Target id: _simple_array_axis.offset_convention2 345s Found explicit loop category alias: saa for simple_array_axis 345s Target id: _full_frame.scan_id 345s All recursive calls will set allow_defaults to False 345s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 345s Aliases for _diffrn_data_frame.binary_id: [] 345s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 345s Using _full_frame.id to populate _diffrn_data_frame.key 345s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 345s Source dataname set: {'binary_id', 'frame_id', 'id', 'scan_id', 'detector_element_id', 'array_id', 'detector_element_key'} 345s Target dataname set: {'center_slow', 'binary_id', 'array_section_id', 'details', 'detector_id', 'id', 'center_fast', 'scan_id', 'detector_element_id', 'center_units', 'key', 'array_id', 'detector_element_key'} 345s Projecting through following datanames from full_frame to diffrn_data_frame{'binary_id', 'scan_id', 'detector_element_id', 'array_id'} 345s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 345s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 345s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 345s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 345s 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']} 345s Adding _diffrn_data_frame.key, found pre-existing names: [] 345s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 345s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 345s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 345s 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']} 345s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.key'] 345s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 345s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 345s 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']} 345s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] 345s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 345s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 346s 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']}. 346s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] 346s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 346s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 346s 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']} 346s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.key', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.binary_id'] 346s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 346s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 346s 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']} 346s Fixing item order for ['_diffrn_data_frame.key'] 346s **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']} 346s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 346s CIF_CORE3.0.06 is a DDLm dictionary 346s Import mode All applied to following frames 347s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 347s TEMPL_ATTR1.4.08 is a DDLm dictionary 347s Import mode All applied to following frames 347s [] 347s Loopable cats:[] 347s Expansion list:{} 347s Expansion cat/obj values: {} 347s Keys for categories{} 347s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 347s COM_VAL1.4.05 is a DDLm dictionary 347s Import mode All applied to following frames 347s [] 347s Loopable cats:[] 347s Expansion list:{} 347s Expansion cat/obj values: {} 347s Keys for categories{} 347s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 347s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 347s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 347s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 347s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 347s Doing full dictionary initialisation 347s Target id: _geom_angle.value 347s Found explicit loop category alias: a for geom_angle 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _atom_sites_fract_transform.vector 347s Found explicit loop category alias: t for atom_sites_fract_transform 347s Target id: _atom_sites_cartn_transform.matrix 347s Target id: _geom_hbond.distance_da 347s Found explicit loop category alias: g for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _space_group_symop.seitz_matrix 347s Target id: _geom_bond.distance 347s Found explicit loop category alias: b for geom_bond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _geom_hbond.distance_dh 347s Found explicit loop category alias: g for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _atom_type_scat.dispersion_imag 347s Found explicit loop category alias: q for atom_type_scat 347s Target id: geom_bond 347s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 347s dmin = ciffile['_geom.bond_distance_min'] 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for i in __loop_range1: 347s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for j in __loop_range2: 347s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 347s continue 347s 347s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 347s 347s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 347s continue 347s 347s 347s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 347s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 347s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 347s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 347s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 347s 347s 347s 347s 347s 347s 347s Target id: _cell.volume 347s Found explicit loop category alias: c for cell 347s Target id: _refln.sin_theta_over_lambda 347s Found explicit loop category alias: r for refln 347s Target id: _refln.b_calc 347s Target id: geom_angle 347s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 347s dmin = ciffile['_geom.bond_distance_min'] 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for i in __loop_range1: 347s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for j in __loop_range2: 347s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 347s continue 347s 347s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 347s 347s d1 = numpy.linalg.norm( v1) 347s 347s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 347s continue 347s 347s 347s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 347s 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range3 = range(len(ciffile[__pycitems[0]])) 347s __loop_range3 = [a for a in __loop_range3 if a > j] 347s for k in __loop_range3: 347s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 347s continue 347s 347s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 347s 347s d2 = numpy.linalg.norm( v2) 347s 347s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 347s continue 347s 347s 347s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 347s 347s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 347s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 347s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 347s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 347s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 347s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 347s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 347s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 347s 347s 347s 347s 347s 347s 347s 347s 347s Target id: _atom_sites_cartn_transform.mat_31 347s Target id: _atom_sites_fract_transform.matrix 347s Found explicit loop category alias: a for atom_sites_fract_transform 347s Target id: _refln.b_meas 347s Target id: _exptl_crystal.density_diffrn 347s Target id: _reflns_shell.d_res_limits 347s Found explicit loop category alias: s for reflns_shell 347s Target id: _refln.phase_calc 347s Target id: _cell.vector_c 347s Target id: _diffrn_refln.hkl 347s Found explicit loop category alias: a for diffrn_refln 347s Target id: _atom_site.type_symbol 347s Target id: _reflns.limit_max 347s Found explicit loop category alias: t for reflns 347s Target id: _cell.reciprocal_angle_gamma 347s Found explicit loop category alias: c for cell 347s Target id: _refine_diff.density_rms 347s Target id: _model_site.radius_bond 347s Found explicit loop category alias: m for model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s Target id: _atom_site_aniso.matrix_u 347s Found explicit loop category alias: a for atom_site_aniso 347s Target id: _refln.intensity_calc 347s Target id: _cell.atomic_mass 347s Target id: _refln.f_squared_meas_su 347s Target id: geom_torsion 347s Syntax error at position 1410, line 151174 token =, value = 347s Surrounding text: .atom_site_label_1 = m1.label 347s .atom_site_label_2 *= m2.label 347s .atom_site_label_3 = m3.label 347s 347s Syntax error in method for geom_torsion; leaving as is 347s ("", 'SyntaxError()') 347s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 347s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 347s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 347s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 347s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 347s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 347s tok = call_errorfunc(self.errorfunc, errtoken, self) 347s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 347s r = errorfunc(token) 347s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 347s raise SyntaxError 347s None 347s Target id: _atom_sites_cartn_transform.mat_32 347s Target id: _space_group_symop.rt 347s Target id: _space_group_symop.t 347s Target id: _model_site.adp_matrix_beta 347s Found explicit loop category alias: m for model_site 347s Set sub_subject to atom_site 347s Set sub_subject to space_group_symop 347s Target id: _refln.form_factor_table 347s Found explicit loop category alias: r for refln 347s Target id: _space_group.crystal_system 347s Target id: _atom_type_scat.dispersion 347s Found explicit loop category alias: s for atom_type_scat 347s Target id: _atom_type_scat.hi_ang_fox_coeffs 347s Found explicit loop category alias: t for atom_type_scat 347s Target id: _refine_diff.density_min 347s Target id: _cell.reciprocal_orthogonal_matrix 347s Target id: _atom_site.fract_xyz 347s Found explicit loop category alias: a for atom_site 347s Target id: _cell.orthogonal_matrix 347s Found explicit loop category alias: c for cell 347s Target id: _diffrn_orient_refln.hkl 347s Found explicit loop category alias: a for diffrn_orient_refln 347s Target id: _atom_sites_cartn_transform.mat_22 347s Target id: _cell.reciprocal_length_c 347s Target id: _refln.f_squared_calc 347s Target id: _atom_type.radius_contact 347s Target id: _geom_contact.distance 347s Found explicit loop category alias: c for geom_contact 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _reflns.limit_min 347s Found explicit loop category alias: t for reflns 347s Target id: _cell.convert_uiso_to_uij 347s Found explicit loop category alias: c for cell 347s Target id: _geom_hbond.angle_dha 347s Found explicit loop category alias: a for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _cell.reciprocal_vector_b 347s Found explicit loop category alias: c for cell 347s Target id: _diffrn_orient_matrix.ubij 347s Found explicit loop category alias: o for diffrn_orient_matrix 347s Target id: geom_contact 347s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for __pi1 in __loop_range1: 347s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 347s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 347s 347s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_model_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for __pi2 in __loop_range2: 347s if ciffile["_model_site.symop"][__pi2]!='1_555': 347s continue 347s 347s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 347s 347s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 347s 347s label = ciffile["_model_site.label"][__pi2] 347s 347s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_space_group_symop.id'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range3 = range(len(ciffile[__pycitems[0]])) 347s for ns in __loop_range3: 347s 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]) 347s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 347s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 347s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 347s tran = list( StarList([i,j,k])) 347s bxyz = drel_runtime.drel_add(axyz,tran) 347s 347s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 347s 347s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 347s 347s if dradc: 347s continue 347s 347s 347s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 347s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 347s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 347s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 347s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s 347s Target id: _atom_sites_cartn_transform.mat_13 347s Target id: _refln.d_spacing 347s Target id: _atom_site.cartn_xyz 347s Found explicit loop category alias: a for atom_site 347s Target id: _refine_diff.density_max 347s Target id: _refln.a_calc 347s Target id: _cell.reciprocal_vector_a 347s Found explicit loop category alias: c for cell 347s Target id: _cell.convert_uij_to_betaij 347s Found explicit loop category alias: c for cell 347s Target id: _refln.f_meas_su 347s Target id: _cell_measurement_refln.hkl 347s Found explicit loop category alias: c for cell_measurement_refln 347s Target id: _cell.vector_b 347s Target id: _model_site.radius_contact 347s Found explicit loop category alias: m for model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s Target id: _refine_ls.r_factor_all 347s Target id: _display_colour.rgb 347s Found explicit loop category alias: c for display_colour 347s Target id: _exptl_crystal.f_000 347s Target id: _atom_sites_cartn_transform.mat_11 347s Target id: _cell.reciprocal_length_a 347s Target id: _space_group_symop.r 347s Target id: _atom_site_aniso.type_symbol 347s Target id: _refln.f_squared_meas 347s Target id: _cell.reciprocal_angle_beta 347s Found explicit loop category alias: c for cell 347s Target id: _model_site.type_symbol 347s Target id: _geom_hbond.distance_ha 347s Found explicit loop category alias: g for geom_hbond 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _atom_sites_cartn_transform.mat_23 347s Target id: _exptl_crystal_face.hkl 347s Found explicit loop category alias: f for exptl_crystal_face 347s Target id: _atom_sites_cartn_transform.mat_12 347s Target id: _cell.reciprocal_angle_alpha 347s Found explicit loop category alias: c for cell 347s Target id: _atom_type_scat.dispersion_real 347s Found explicit loop category alias: q for atom_type_scat 347s Target id: _diffrn_standard_refln.hkl 347s Found explicit loop category alias: d for diffrn_standard_refln 347s Target id: _model_site.adp_eigen_system 347s Target id: atom_type 347s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 347s typelist = list() 347s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_atom_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for __pi1 in __loop_range1: 347s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 347s if type not in typelist: 347s typelist = drel_runtime.aug_append(typelist,type) 347s 347s 347s 347s for type in copy(typelist): 347s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 347s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 347s 347s 347s 347s Target id: _atom_sites_cartn_transform.vector 347s Target id: _atom_type.number_in_cell 347s Found explicit loop category alias: t for atom_type 347s Target id: _model_site.fract_xyz 347s Found explicit loop category alias: m for model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_site 347s Target id: _cell.reciprocal_vector_c 347s Found explicit loop category alias: c for cell 347s Target id: _atom_site.tensor_beta 347s Found explicit loop category alias: a for atom_site 347s Target id: _atom_type_scat.cromer_mann_coeffs 347s Found explicit loop category alias: t for atom_type_scat 347s Target id: _atom_site_aniso.matrix_b 347s Found explicit loop category alias: a for atom_site_aniso 347s Target id: _refine_ls.f_calc_precision 347s Target id: _refln.a_meas 347s Target id: _refln.hkl 347s Found explicit loop category alias: r for refln 347s Target id: _atom_sites_cartn_transform.mat_21 347s Target id: _atom_type.key 347s Target id: _atom_site.site_symmetry_multiplicity 347s Found explicit loop category alias: a for atom_site 347s Target id: _diffrn_reflns.limit_min 347s Found explicit loop category alias: t for diffrn_reflns 347s Target id: _cell.reciprocal_metric_tensor 347s Found explicit loop category alias: c for cell 347s Target id: _exptl_crystal.colour 347s Target id: _cell.vector_a 347s Target id: _diffrn_reflns_transf_matrix.tij 347s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 347s Target id: _refln.f_complex 347s Found explicit loop category alias: r for refln 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type_scat 347s Target id: _space_group.multiplicity 347s Target id: _refln.f_calc 347s Target id: _refln.f_meas 347s Target id: _cell.reciprocal_length_b 347s Target id: model_site 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s Found category used as item tag: subscribing 347s Set sub_subject to atom_type 347s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 347s atomlist = list() 347s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_atom_site.label'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range1 = range(len(ciffile[__pycitems[0]])) 347s for __pi1 in __loop_range1: 347s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 347s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 347s 347s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 347s 347s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 347s 347s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 347s 347s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 347s 347s 347s molelist = list() 347s dmin = ciffile['_geom.bond_distance_min'] 347s m = 0 347s n = 0 347s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 347s if m1!=0: 347s continue 347s 347s m = drel_runtime.aug_add(m,1) 347s 347s n = drel_runtime.aug_add(n,1) 347s 347s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 347s 347s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 347s 347s while True: 347s connect = "no" 347s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 347s if m2!=m: 347s continue 347s 347s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 347s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 347s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 347s print('names in cat = %s' % repr(__pyallitems)) 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('names in cat -> %s' % repr(__pycitems)) 347s if len(__pycitems)==0: 347s __pydummy = ciffile['_space_group_symop.id'] 347s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 347s print('After category creation, names in cat ->' + repr(__pycitems)) 347s 347s __loop_range2 = range(len(ciffile[__pycitems[0]])) 347s for ns in __loop_range2: 347s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 347s bxyz,tran = Closest( axyz,a2,ciffile) 347s 347s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 347s 347s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 347s 347s if d>dmin and d 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 }"] 347s 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 }'] 347s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 347s def Symop (n,t,ciffile): 347s d = drel_runtime.drel_add(t,5) 347s 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])) 347s 347s 347s return Symop 347s 347s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 347s def Closest (v,w,ciffile): 347s d = numpy.subtract(v,w) 347s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 347s 347s Closest = list( [drel_runtime.drel_add(v,t),t]) 347s 347s 347s return Closest 347s 347s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 347s def SymLat (s,ciffile): 347s if s[0]==' ': 347s v = StarList([5,5,5]) 347s 347s else: 347s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 347s 347s SymLat = numpy.subtract(v,5) 347s 347s 347s return SymLat 347s 347s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 347s def SymKey (s,ciffile): 347s if s=='.': 347s n = 1 347s 347s else: 347s n = int( s[0]) 347s 347s SymKey = n 347s 347s 347s return SymKey 347s 347s Set sub_subject to space_group_symop 347s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 347s def SymEquiv (c,x,ciffile): 347s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 347s 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)) 347s 347s 347s return SymEquiv 347s 347s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 347s def AtomType (s,ciffile): 347s m = len( s) 347s n = 1 347s 347s if m>1 and s[1] not in '0123456789': 347s n = 2 347s 347s 347s if m>2 and s[2] in '+-': 347s n = 3 347s 347s 347s if m>3 and s[3] in '+-': 347s n = 4 347s 347s 347s AtomType = s[0:n] 347s 347s 347s return AtomType 347s 347s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 347s def SeitzFromJones (j,ciffile): 347s joneschrs = "123456xyz/,+- " 347s 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') 347s 347s axis = 0 347s 347s sign = 1 347s 347s inum = 0 347s 347s for i in range(0,numpy.subtract(len( j),1)+1,1): 347s c = j[i] 347s if c not in joneschrs: 347s print( 'illegal char in symmetry xyz') 347s 347s 347s if c==' ': 347s continue 347s 347s 347s if c==',': 347s axis = drel_runtime.aug_add(axis,1) 347s inum = 0 347s 347s sign = 1 347s 347s 347s elif c=='+': 347s sign = drel_runtime.drel_dot(+1,1) 347s 347s elif c=='-': 347s sign = drel_runtime.drel_dot(-1,1) 347s 347s elif c=='x': 347s s[axis,0] = sign 347s 347s elif c=='y': 347s s[axis,1] = sign 347s 347s elif c=='z': 347s s[axis,2] = sign 347s 347s else: 347s if inum==0: 347s m = int( c) 347s 347s if inum==1 and c!='/': 347s print( 'illegal num in symmetry xyz') 347s 347s 347s if inum==2: 347s n = int( c) 347s if n==5: 347s print( 'illegal translation in symmetry xyz') 347s 347s 347s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 347s 347s sign = 1 347s 347s 347s 347s inum = drel_runtime.aug_add(inum,1) 347s 347s 347s 347s 347s 347s SeitzFromJones = s 347s 347s 347s return SeitzFromJones 347s 347s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 347s _chemical_formula.weight: is_value False provide_value False value '132.07' 347s _cell.length_a: is_value False provide_value False value '11.520(12)' 347s _cell.length_b: is_value False provide_value False value '11.210(11)' 347s _cell.length_c: is_value False provide_value False value '4.920(5)' 347s _cell.angle_alpha: is_value False provide_value False value '90.00000' 347s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 347s _cell.angle_gamma: is_value False provide_value False value '90.00000' 347s _cell.volume: is_value False provide_value False value '635.3' 347s _cell.formula_units_z: is_value False provide_value False value '4' 347s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 347s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 349s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a'. 349s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 349s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 349s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 349s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 349s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 349s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 349s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 349s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 349s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 349s _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'] 349s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 349s _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)'] 349s _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)'] 349s _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)'] 349s _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)'] 349s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 349s _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'] 349s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 349s _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)'] 349s _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)'] 349s _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)'] 349s _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)'] 349s _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)'] 349s _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)'] 349s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 349s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 349s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 349s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 349s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 349s 349s _chemical_formula.sum 'C7 H6 O3' 349s _chemical_formula.weight 132.07 349s _symmetry.cell_setting monoclinic 349s _symmetry.space_group_name_H_M P_1_21/a_1 349s _symmetry_space_group_name_Hall -p_2yab 349s loop_ 349s _symmetry_equiv.pos_as_xyz 349s '+x,+y,+z' 349s '1/2-x,1/2+y,-z' 349s '-x,-y,-z' 349s '1/2+x,1/2-y,+z' 349s _cell.length_a 11.520(12) 349s _cell.length_b 11.210(11) 349s _cell.length_c 4.920(5) 349s _cell.angle_alpha 90.00000 349s _cell.angle_beta 90.8331(5) 349s _cell.angle_gamma 90.00000 349s _cell.volume 635.3 349s _cell.formula_units_Z 4 349s _exptl_crystal.density_diffrn 1.444 349s _exptl_crystal.density_meas 1.234 349s _diffrn_radiation.type 'Cu K\a' 349s loop_ 349s _diffrn_radiation_wavelength.id 349s _diffrn_radiation_wavelength.value 349s lambda1 1.5418 349s loop_ 349s _atom_type.symbol 349s _atom_type.oxidation_number 349s _atom_type.atomic_mass 349s _atom_type.number_in_cell 349s O 0 15.999 12 349s C 0 12.011 28 349s H 0 1.008 24 349s loop_ 349s _atom_type_scat.symbol 349s _atom_type_scat.dispersion_real 349s _atom_type_scat.dispersion_imag 349s _atom_type_scat.source 349s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 349s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 349s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 349s loop_ 349s _atom_site.label 349s _atom_site.fract_x 349s _atom_site.fract_y 349s _atom_site.fract_z 349s _atom_site.U_iso_or_equiv 349s _atom_site.adp_type 349s _atom_site.occupancy 349s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 349s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 349s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 349s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 349s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 349s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 349s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 349s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 349s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 349s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 349s loop_ 349s _atom_site_aniso.label 349s _atom_site_aniso.U_11 349s _atom_site_aniso.U_22 349s _atom_site_aniso.U_33 349s _atom_site_aniso.U_12 349s _atom_site_aniso.U_13 349s _atom_site_aniso.U_23 349s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 349s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 349s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 349s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 349s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 349s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 349s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 349s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 349s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 349s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 349s loop_ 349s _model_site.id 349s _model_site.adp_eigen_system 349s [o1 1_555] ? 349s [o2 1_555] ? 349s loop_ 349s _refln.index_h 349s _refln.index_k 349s _refln.index_l 349s _refln.F_meas 349s _refln.F_calc_xtal 349s 0 0 3 26.557 23.993 349s 0 1 1 33.109 32.058 349s 1 1 1 9.008 6.604 349s CIF_CORE3.0.06 is a DDLm dictionary 349s Import mode All applied to following frames 349s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 349s TEMPL_ATTR1.4.08 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:[] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{} 349s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 349s COM_VAL1.4.05 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:[] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{} 349s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 349s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 349s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 349s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 349s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 349s Doing full dictionary initialisation 349s Target id: _geom_angle.value 349s Found explicit loop category alias: a for geom_angle 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _atom_sites_fract_transform.vector 349s Found explicit loop category alias: t for atom_sites_fract_transform 349s Target id: _atom_sites_cartn_transform.matrix 349s Target id: _geom_hbond.distance_da 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _space_group_symop.seitz_matrix 349s Target id: _geom_bond.distance 349s Found explicit loop category alias: b for geom_bond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _geom_hbond.distance_dh 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _atom_type_scat.dispersion_imag 349s Found explicit loop category alias: q for atom_type_scat 349s Target id: geom_bond 349s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 349s dmin = ciffile['_geom.bond_distance_min'] 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for i in __loop_range1: 349s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for j in __loop_range2: 349s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 349s continue 349s 349s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 349s 349s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 349s continue 349s 349s 349s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 349s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 349s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 349s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 349s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 349s 349s 349s 349s 349s 349s 349s Target id: _cell.volume 349s Found explicit loop category alias: c for cell 349s Target id: _refln.sin_theta_over_lambda 349s Found explicit loop category alias: r for refln 349s Target id: _refln.b_calc 349s Target id: geom_angle 349s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 349s dmin = ciffile['_geom.bond_distance_min'] 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for i in __loop_range1: 349s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for j in __loop_range2: 349s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 349s continue 349s 349s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 349s 349s d1 = numpy.linalg.norm( v1) 349s 349s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 349s continue 349s 349s 349s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 349s 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range3 = range(len(ciffile[__pycitems[0]])) 349s __loop_range3 = [a for a in __loop_range3 if a > j] 349s for k in __loop_range3: 349s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 349s continue 349s 349s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 349s 349s d2 = numpy.linalg.norm( v2) 349s 349s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 349s continue 349s 349s 349s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 349s 349s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 349s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 349s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 349s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 349s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 349s 349s 349s 349s 349s 349s 349s 349s 349s Target id: _atom_sites_cartn_transform.mat_31 349s Target id: _atom_sites_fract_transform.matrix 349s Found explicit loop category alias: a for atom_sites_fract_transform 349s Target id: _refln.b_meas 349s Target id: _exptl_crystal.density_diffrn 349s Target id: _reflns_shell.d_res_limits 349s Found explicit loop category alias: s for reflns_shell 349s Target id: _refln.phase_calc 349s Target id: _cell.vector_c 349s Target id: _diffrn_refln.hkl 349s Found explicit loop category alias: a for diffrn_refln 349s Target id: _atom_site.type_symbol 349s Target id: _reflns.limit_max 349s Found explicit loop category alias: t for reflns 349s Target id: _cell.reciprocal_angle_gamma 349s Found explicit loop category alias: c for cell 349s Target id: _refine_diff.density_rms 349s Target id: _model_site.radius_bond 349s Found explicit loop category alias: m for model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s Target id: _atom_site_aniso.matrix_u 349s Found explicit loop category alias: a for atom_site_aniso 349s Target id: _refln.intensity_calc 349s Target id: _cell.atomic_mass 349s Target id: _refln.f_squared_meas_su 349s Target id: geom_torsion 349s Syntax error at position 1410, line 157228 token =, value = 349s Surrounding text: .atom_site_label_1 = m1.label 349s .atom_site_label_2 *= m2.label 349s .atom_site_label_3 = m3.label 349s 349s Syntax error in method for geom_torsion; leaving as is 349s ("", 'SyntaxError()') 349s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 349s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 349s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 349s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 349s tok = call_errorfunc(self.errorfunc, errtoken, self) 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 349s r = errorfunc(token) 349s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 349s raise SyntaxError 349s None 349s Target id: _atom_sites_cartn_transform.mat_32 349s Target id: _space_group_symop.rt 349s Target id: _space_group_symop.t 349s Target id: _model_site.adp_matrix_beta 349s Found explicit loop category alias: m for model_site 349s Set sub_subject to atom_site 349s Set sub_subject to space_group_symop 349s Target id: _refln.form_factor_table 349s Found explicit loop category alias: r for refln 349s Target id: _space_group.crystal_system 349s Target id: _atom_type_scat.dispersion 349s Found explicit loop category alias: s for atom_type_scat 349s Target id: _atom_type_scat.hi_ang_fox_coeffs 349s Found explicit loop category alias: t for atom_type_scat 349s Target id: _refine_diff.density_min 349s Target id: _cell.reciprocal_orthogonal_matrix 349s Target id: _atom_site.fract_xyz 349s Found explicit loop category alias: a for atom_site 349s Target id: _cell.orthogonal_matrix 349s Found explicit loop category alias: c for cell 349s Target id: _diffrn_orient_refln.hkl 349s Found explicit loop category alias: a for diffrn_orient_refln 349s Target id: _atom_sites_cartn_transform.mat_22 349s Target id: _cell.reciprocal_length_c 349s Target id: _refln.f_squared_calc 349s Target id: _atom_type.radius_contact 349s Target id: _geom_contact.distance 349s Found explicit loop category alias: c for geom_contact 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _reflns.limit_min 349s Found explicit loop category alias: t for reflns 349s Target id: _cell.convert_uiso_to_uij 349s Found explicit loop category alias: c for cell 349s Target id: _geom_hbond.angle_dha 349s Found explicit loop category alias: a for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _cell.reciprocal_vector_b 349s Found explicit loop category alias: c for cell 349s Target id: _diffrn_orient_matrix.ubij 349s Found explicit loop category alias: o for diffrn_orient_matrix 349s Target id: geom_contact 349s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 349s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 349s 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_model_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for __pi2 in __loop_range2: 349s if ciffile["_model_site.symop"][__pi2]!='1_555': 349s continue 349s 349s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 349s 349s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 349s 349s label = ciffile["_model_site.label"][__pi2] 349s 349s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_space_group_symop.id'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range3 = range(len(ciffile[__pycitems[0]])) 349s for ns in __loop_range3: 349s 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]) 349s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s tran = list( StarList([i,j,k])) 349s bxyz = drel_runtime.drel_add(axyz,tran) 349s 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 349s 349s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 349s 349s if dradc: 349s continue 349s 349s 349s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 349s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 349s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 349s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 349s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s Target id: _atom_sites_cartn_transform.mat_13 349s Target id: _refln.d_spacing 349s Target id: _atom_site.cartn_xyz 349s Found explicit loop category alias: a for atom_site 349s Target id: _refine_diff.density_max 349s Target id: _refln.a_calc 349s Target id: _cell.reciprocal_vector_a 349s Found explicit loop category alias: c for cell 349s Target id: _cell.convert_uij_to_betaij 349s Found explicit loop category alias: c for cell 349s Target id: _refln.f_meas_su 349s Target id: _cell_measurement_refln.hkl 349s Found explicit loop category alias: c for cell_measurement_refln 349s Target id: _cell.vector_b 349s Target id: _model_site.radius_contact 349s Found explicit loop category alias: m for model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s Target id: _refine_ls.r_factor_all 349s Target id: _display_colour.rgb 349s Found explicit loop category alias: c for display_colour 349s Target id: _exptl_crystal.f_000 349s Target id: _atom_sites_cartn_transform.mat_11 349s Target id: _cell.reciprocal_length_a 349s Target id: _space_group_symop.r 349s Target id: _atom_site_aniso.type_symbol 349s Target id: _refln.f_squared_meas 349s Target id: _cell.reciprocal_angle_beta 349s Found explicit loop category alias: c for cell 349s Target id: _model_site.type_symbol 349s Target id: _geom_hbond.distance_ha 349s Found explicit loop category alias: g for geom_hbond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _atom_sites_cartn_transform.mat_23 349s Target id: _exptl_crystal_face.hkl 349s Found explicit loop category alias: f for exptl_crystal_face 349s Target id: _atom_sites_cartn_transform.mat_12 349s Target id: _cell.reciprocal_angle_alpha 349s Found explicit loop category alias: c for cell 349s Target id: _atom_type_scat.dispersion_real 349s Found explicit loop category alias: q for atom_type_scat 349s Target id: _diffrn_standard_refln.hkl 349s Found explicit loop category alias: d for diffrn_standard_refln 349s Target id: _model_site.adp_eigen_system 349s Target id: atom_type 349s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 349s typelist = list() 349s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_atom_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 349s if type not in typelist: 349s typelist = drel_runtime.aug_append(typelist,type) 349s 349s 349s 349s for type in copy(typelist): 349s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 349s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 349s 349s 349s 349s Target id: _atom_sites_cartn_transform.vector 349s Target id: _atom_type.number_in_cell 349s Found explicit loop category alias: t for atom_type 349s Target id: _model_site.fract_xyz 349s Found explicit loop category alias: m for model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _cell.reciprocal_vector_c 349s Found explicit loop category alias: c for cell 349s Target id: _atom_site.tensor_beta 349s Found explicit loop category alias: a for atom_site 349s Target id: _atom_type_scat.cromer_mann_coeffs 349s Found explicit loop category alias: t for atom_type_scat 349s Target id: _atom_site_aniso.matrix_b 349s Found explicit loop category alias: a for atom_site_aniso 349s Target id: _refine_ls.f_calc_precision 349s Target id: _refln.a_meas 349s Target id: _refln.hkl 349s Found explicit loop category alias: r for refln 349s Target id: _atom_sites_cartn_transform.mat_21 349s Target id: _atom_type.key 349s Target id: _atom_site.site_symmetry_multiplicity 349s Found explicit loop category alias: a for atom_site 349s Target id: _diffrn_reflns.limit_min 349s Found explicit loop category alias: t for diffrn_reflns 349s Target id: _cell.reciprocal_metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _exptl_crystal.colour 349s Target id: _cell.vector_a 349s Target id: _diffrn_reflns_transf_matrix.tij 349s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 349s Target id: _refln.f_complex 349s Found explicit loop category alias: r for refln 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type_scat 349s Target id: _space_group.multiplicity 349s Target id: _refln.f_calc 349s Target id: _refln.f_meas 349s Target id: _cell.reciprocal_length_b 349s Target id: model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_type 349s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 349s atomlist = list() 349s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_atom_site.label'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 349s 349s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 349s 349s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 349s 349s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 349s 349s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 349s 349s 349s molelist = list() 349s dmin = ciffile['_geom.bond_distance_min'] 349s m = 0 349s n = 0 349s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 349s if m1!=0: 349s continue 349s 349s m = drel_runtime.aug_add(m,1) 349s 349s n = drel_runtime.aug_add(n,1) 349s 349s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 349s 349s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 349s 349s while True: 349s connect = "no" 349s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 349s if m2!=m: 349s continue 349s 349s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 349s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 349s print('names in cat = %s' % repr(__pyallitems)) 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('names in cat -> %s' % repr(__pycitems)) 349s if len(__pycitems)==0: 349s __pydummy = ciffile['_space_group_symop.id'] 349s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 349s print('After category creation, names in cat ->' + repr(__pycitems)) 349s 349s __loop_range2 = range(len(ciffile[__pycitems[0]])) 349s for ns in __loop_range2: 349s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 349s bxyz,tran = Closest( axyz,a2,ciffile) 349s 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 349s 349s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 349s 349s if d>dmin and d 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 }"] 350s 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 }'] 350s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 350s def Symop (n,t,ciffile): 350s d = drel_runtime.drel_add(t,5) 350s 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])) 350s 350s 350s return Symop 350s 350s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 350s def Closest (v,w,ciffile): 350s d = numpy.subtract(v,w) 350s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 350s 350s Closest = list( [drel_runtime.drel_add(v,t),t]) 350s 350s 350s return Closest 350s 350s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 350s def SymLat (s,ciffile): 350s if s[0]==' ': 350s v = StarList([5,5,5]) 350s 350s else: 350s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 350s 350s SymLat = numpy.subtract(v,5) 350s 350s 350s return SymLat 350s 350s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 350s def SymKey (s,ciffile): 350s if s=='.': 350s n = 1 350s 350s else: 350s n = int( s[0]) 350s 350s SymKey = n 350s 350s 350s return SymKey 350s 350s Set sub_subject to space_group_symop 350s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 350s def SymEquiv (c,x,ciffile): 350s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 350s 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)) 350s 350s 350s return SymEquiv 350s 350s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 350s def AtomType (s,ciffile): 350s m = len( s) 350s n = 1 350s 350s if m>1 and s[1] not in '0123456789': 350s n = 2 350s 350s 350s if m>2 and s[2] in '+-': 350s n = 3 350s 350s 350s if m>3 and s[3] in '+-': 350s n = 4 350s 350s 350s AtomType = s[0:n] 350s 350s 350s return AtomType 350s 350s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 350s def SeitzFromJones (j,ciffile): 350s joneschrs = "123456xyz/,+- " 350s 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') 350s 350s axis = 0 350s 350s sign = 1 350s 350s inum = 0 350s 350s for i in range(0,numpy.subtract(len( j),1)+1,1): 350s c = j[i] 350s if c not in joneschrs: 350s print( 'illegal char in symmetry xyz') 350s 350s 350s if c==' ': 350s continue 350s 350s 350s if c==',': 350s axis = drel_runtime.aug_add(axis,1) 350s inum = 0 350s 350s sign = 1 350s 350s 350s elif c=='+': 350s sign = drel_runtime.drel_dot(+1,1) 350s 350s elif c=='-': 350s sign = drel_runtime.drel_dot(-1,1) 350s 350s elif c=='x': 350s s[axis,0] = sign 350s 350s elif c=='y': 350s s[axis,1] = sign 350s 350s elif c=='z': 350s s[axis,2] = sign 350s 350s else: 350s if inum==0: 350s m = int( c) 350s 350s if inum==1 and c!='/': 350s print( 'illegal num in symmetry xyz') 350s 350s 350s if inum==2: 350s n = int( c) 350s if n==5: 350s print( 'illegal translation in symmetry xyz') 350s 350s 350s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 350s 350s sign = 1 350s 350s 350s 350s inum = drel_runtime.aug_add(inum,1) 350s 350s 350s 350s 350s 350s SeitzFromJones = s 350s 350s 350s return SeitzFromJones 350s 350s demo_dic0.1.1 is a DDLm dictionary 350s Import mode All applied to following frames 350s [] 350s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 350s Expansion list:{} 350s Expansion cat/obj values: {} 350s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 350s Doing full dictionary initialisation 350s Target id: _array_structure_list.id 350s Target id: _axis.vector 350s Target id: _diffrn_detector_monolithic_element.key 350s Target id: _diffrn_scan_axis.key 350s Target id: _full_frame.frame_id 350s Target id: _axis.vector[2] 350s Target id: scan_array_data 350s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 350s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range1 = range(len(ciffile[__pycitems[0]])) 350s for __pi1 in __loop_range1: 350s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 350s 350s 350s 350s Target id: _diffrn_scan_simple.axis_id 350s Found explicit loop category alias: dss for diffrn_scan_simple 350s Target id: _diffrn_scan.number_of_scanned_axes 350s Found explicit loop category alias: ds for diffrn_scan 350s Target id: simple_data_axis 350s Set sub_subject to diffrn_scan 350s Set sub_subject to full_frame 350s Set sub_subject to diffrn_scan_simple 350s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 350s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_scan_array_data.scan_id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range1 = range(len(ciffile[__pycitems[0]])) 350s for __pi1 in __loop_range1: 350s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 350s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 350s 350s frame_key = StarList([scan_id,one_frame_id]) 350s 350s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 350s 350s maxprec = 0 350s 350s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_array_structure_list.array_id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range2 = range(len(ciffile[__pycitems[0]])) 350s for __pi2 in __loop_range2: 350s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 350s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 350s precedence = ciffile["_array_structure_list.precedence"][__pi2] 350s 350s maxprec = max( StarList([maxprec,precedence])) 350s 350s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range3 = range(len(ciffile[__pycitems[0]])) 350s for __pi3 in __loop_range3: 350s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 350s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 350s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 350s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 350s 350s 350s 350s 350s 350s 350s 350s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 350s __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')]}) 350s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 350s 350s 350s 350s 350s Target id: _diffrn_scan.number_of_detectors 350s Target id: diffrn_scan_frame 350s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 350s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 350s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 350s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 350s 350s 350s 350s Target id: _axis.key 350s Target id: _full_frame.id 350s Target id: array_data 350s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 350s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range2 = range(len(ciffile[__pycitems[0]])) 350s for __pi2 in __loop_range2: 350s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 350s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 350s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 350s 350s 350s 350s 350s Target id: _axis.vector[1] 350s Target id: _diffrn_data_frame.detector_element_key 350s Target id: _axis.offset_convention2 350s Target id: _axis.offset 350s Target id: _diffrn_scan_frame.key 350s Target id: _simple_array_axis.vector_convention2 350s Found explicit loop category alias: saa for simple_array_axis 350s Target id: _diffrn_detector.number_of_elements 350s Found explicit loop category alias: dd for diffrn_detector 350s Target id: _diffrn_detector_element.key 350s Target id: simple_array_axis 350s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 350s seen_sets = list() 350s seen_axes = list() 350s coupled_sets = list() 350s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range1 = range(len(ciffile[__pycitems[0]])) 350s for __pi1 in __loop_range1: 350s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 350s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 350s 350s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 350s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 350s 350s else: 350s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 350s 350s 350s 350s coupled_axes = list() 350s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range2 = range(len(ciffile[__pycitems[0]])) 350s for __pi2 in __loop_range2: 350s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 350s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 350s 350s 350s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_axis.id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range2 = range(len(ciffile[__pycitems[0]])) 350s for __pi2 in __loop_range2: 350s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 350s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 350s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 350s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 350s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 350s 350s 350s 350s 350s Target id: diffrn_scan_simple_frames 350s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 350s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 350s print('names in cat = %s' % repr(__pyallitems)) 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('names in cat -> %s' % repr(__pycitems)) 350s if len(__pycitems)==0: 350s __pydummy = ciffile['_scan_array_data.scan_id'] 350s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 350s print('After category creation, names in cat ->' + repr(__pycitems)) 350s 350s __loop_range1 = range(len(ciffile[__pycitems[0]])) 350s for __pi1 in __loop_range1: 350s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 350s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 350s __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)]]}) 350s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 350s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 350s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 350s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 350s __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))])]}) 350s 350s 350s 350s 350s Target id: _axis.vector[3] 350s Target id: _array_structure_list_axis.id 350s Target id: _diffrn_data_frame.key 350s Found explicit loop category alias: ddf for diffrn_data_frame 350s Target id: _scan_array_data.array_data 350s Found explicit loop category alias: sad for scan_array_data 350s Set sub_subject to diffrn_scan 350s Set sub_subject to diffrn_scan_frame 350s Set sub_subject to full_frame 350s Set sub_subject to array_data 350s Target id: _diffrn_scan_simple_frames.id 350s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 350s Target id: _axis.vector_convention2 350s Target id: _diffrn_scan.frame_id_start 350s Found explicit loop category alias: ds for diffrn_scan 350s Target id: _simple_array_axis.offset_convention2 350s Found explicit loop category alias: saa for simple_array_axis 350s Target id: _full_frame.scan_id 350s All recursive calls will set allow_defaults to False 350s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 350s Aliases for _diffrn_detector_monolithic_element.key: [] 350s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 350s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 350s Aliases for _diffrn_detector_monolithic.id: [] 350s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 350s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 350s Aliases for _diffrn_detector.number_of_elements: [] 350s Executing function for _diffrn_detector.number_of_elements: 350s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 350s Function passed variables 'adscq210-sn457' 350s names in cat = {'_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.key', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.reference_center_units'} 350s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 350s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 350s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 350s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'] 350s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 350s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 350s Turning [1] into string 350s 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']} 350s Set _diffrn_detector.number_of_elements to derived value [1] 350s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s Source dataname set: {'description', 'make', 'diffrn_id', 'gain_setting', 'id', 'number_of_axes', 'number_of_elements', 'layer_thickness'} 350s Target dataname set: {'id'} 350s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 350s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 350s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s 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']} 350s Fixing item order for ['_diffrn_detector_monolithic.id'] 350s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 350s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 350s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 350s Aliases for _diffrn_detector_element.key: [] 350s Executing function for _diffrn_detector_element.key: 350s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 350s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 350s Function passed variables 'element1' 'adscq210-sn457' 350s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 350s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 350s 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']} 350s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 350s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s Source dataname set: {'reference_center_fast', 'detector_id', 'reference_center_slow', 'id', 'reference_center_units', 'key'} 350s Target dataname set: {'id', 'detector_id', 'key'} 350s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 350s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 350s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 350s Source dataname set: {'id'} 350s Target dataname set: {'id', 'detector_id', 'key'} 350s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 350s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 350s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 350s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 350s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 350s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 350s 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']} 350s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 350s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 350s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 351s 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']}. 351s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.key'] 351s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 351s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 351s 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']} 351s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 351s **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']} 351s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 351s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 351s p,q = ['ADSCQ210-SN457'] 351s [['element1', 'adscq210-sn457']] 351s CIF_CORE3.0.06 is a DDLm dictionary 351s Import mode All applied to following frames 352s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 352s TEMPL_ATTR1.4.08 is a DDLm dictionary 352s Import mode All applied to following frames 352s [] 352s Loopable cats:[] 352s Expansion list:{} 352s Expansion cat/obj values: {} 352s Keys for categories{} 352s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 352s COM_VAL1.4.05 is a DDLm dictionary 352s Import mode All applied to following frames 352s [] 352s Loopable cats:[] 352s Expansion list:{} 352s Expansion cat/obj values: {} 352s Keys for categories{} 352s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 352s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 352s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 352s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 352s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 352s Doing full dictionary initialisation 352s Target id: _geom_angle.value 352s Found explicit loop category alias: a for geom_angle 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_sites_fract_transform.vector 352s Found explicit loop category alias: t for atom_sites_fract_transform 352s Target id: _atom_sites_cartn_transform.matrix 352s Target id: _geom_hbond.distance_da 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _space_group_symop.seitz_matrix 352s Target id: _geom_bond.distance 352s Found explicit loop category alias: b for geom_bond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _geom_hbond.distance_dh 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_type_scat.dispersion_imag 352s Found explicit loop category alias: q for atom_type_scat 352s Target id: geom_bond 352s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 352s dmin = ciffile['_geom.bond_distance_min'] 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for i in __loop_range1: 352s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for j in __loop_range2: 352s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 352s continue 352s 352s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 352s 352s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 352s continue 352s 352s 352s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 352s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 352s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 352s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 352s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 352s 352s 352s 352s 352s 352s 352s Target id: _cell.volume 352s Found explicit loop category alias: c for cell 352s Target id: _refln.sin_theta_over_lambda 352s Found explicit loop category alias: r for refln 352s Target id: _refln.b_calc 352s Target id: geom_angle 352s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 352s dmin = ciffile['_geom.bond_distance_min'] 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for i in __loop_range1: 352s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for j in __loop_range2: 352s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 352s continue 352s 352s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 352s 352s d1 = numpy.linalg.norm( v1) 352s 352s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 352s continue 352s 352s 352s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 352s 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range3 = range(len(ciffile[__pycitems[0]])) 352s __loop_range3 = [a for a in __loop_range3 if a > j] 352s for k in __loop_range3: 352s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 352s continue 352s 352s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 352s 352s d2 = numpy.linalg.norm( v2) 352s 352s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 352s continue 352s 352s 352s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 352s 352s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 352s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 352s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 352s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 352s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 352s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 352s 352s 352s 352s 352s 352s 352s 352s 352s Target id: _atom_sites_cartn_transform.mat_31 352s Target id: _atom_sites_fract_transform.matrix 352s Found explicit loop category alias: a for atom_sites_fract_transform 352s Target id: _refln.b_meas 352s Target id: _exptl_crystal.density_diffrn 352s Target id: _reflns_shell.d_res_limits 352s Found explicit loop category alias: s for reflns_shell 352s Target id: _refln.phase_calc 352s Target id: _cell.vector_c 352s Target id: _diffrn_refln.hkl 352s Found explicit loop category alias: a for diffrn_refln 352s Target id: _atom_site.type_symbol 352s Target id: _reflns.limit_max 352s Found explicit loop category alias: t for reflns 352s Target id: _cell.reciprocal_angle_gamma 352s Found explicit loop category alias: c for cell 352s Target id: _refine_diff.density_rms 352s Target id: _model_site.radius_bond 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Target id: _atom_site_aniso.matrix_u 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _refln.intensity_calc 352s Target id: _cell.atomic_mass 352s Target id: _refln.f_squared_meas_su 352s Target id: geom_torsion 352s Syntax error at position 1410, line 163949 token =, value = 352s Surrounding text: .atom_site_label_1 = m1.label 352s .atom_site_label_2 *= m2.label 352s .atom_site_label_3 = m3.label 352s 352s Syntax error in method for geom_torsion; leaving as is 352s ("", 'SyntaxError()') 352s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 352s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 352s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 352s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 352s tok = call_errorfunc(self.errorfunc, errtoken, self) 352s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 352s r = errorfunc(token) 352s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 352s raise SyntaxError 352s None 352s Target id: _atom_sites_cartn_transform.mat_32 352s Target id: _space_group_symop.rt 352s Target id: _space_group_symop.t 352s Target id: _model_site.adp_matrix_beta 352s Found explicit loop category alias: m for model_site 352s Set sub_subject to atom_site 352s Set sub_subject to space_group_symop 352s Target id: _refln.form_factor_table 352s Found explicit loop category alias: r for refln 352s Target id: _space_group.crystal_system 352s Target id: _atom_type_scat.dispersion 352s Found explicit loop category alias: s for atom_type_scat 352s Target id: _atom_type_scat.hi_ang_fox_coeffs 352s Found explicit loop category alias: t for atom_type_scat 352s Target id: _refine_diff.density_min 352s Target id: _cell.reciprocal_orthogonal_matrix 352s Target id: _atom_site.fract_xyz 352s Found explicit loop category alias: a for atom_site 352s Target id: _cell.orthogonal_matrix 352s Found explicit loop category alias: c for cell 352s Target id: _diffrn_orient_refln.hkl 352s Found explicit loop category alias: a for diffrn_orient_refln 352s Target id: _atom_sites_cartn_transform.mat_22 352s Target id: _cell.reciprocal_length_c 352s Target id: _refln.f_squared_calc 352s Target id: _atom_type.radius_contact 352s Target id: _geom_contact.distance 352s Found explicit loop category alias: c for geom_contact 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _reflns.limit_min 352s Found explicit loop category alias: t for reflns 352s Target id: _cell.convert_uiso_to_uij 352s Found explicit loop category alias: c for cell 352s Target id: _geom_hbond.angle_dha 352s Found explicit loop category alias: a for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _cell.reciprocal_vector_b 352s Found explicit loop category alias: c for cell 352s Target id: _diffrn_orient_matrix.ubij 352s Found explicit loop category alias: o for diffrn_orient_matrix 352s Target id: geom_contact 352s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 352s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 352s 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_model_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for __pi2 in __loop_range2: 352s if ciffile["_model_site.symop"][__pi2]!='1_555': 352s continue 352s 352s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 352s 352s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 352s 352s label = ciffile["_model_site.label"][__pi2] 352s 352s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_space_group_symop.id'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range3 = range(len(ciffile[__pycitems[0]])) 352s for ns in __loop_range3: 352s 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]) 352s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 352s tran = list( StarList([i,j,k])) 352s bxyz = drel_runtime.drel_add(axyz,tran) 352s 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 352s 352s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 352s 352s if dradc: 352s continue 352s 352s 352s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 352s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 352s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 352s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 352s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s 352s Target id: _atom_sites_cartn_transform.mat_13 352s Target id: _refln.d_spacing 352s Target id: _atom_site.cartn_xyz 352s Found explicit loop category alias: a for atom_site 352s Target id: _refine_diff.density_max 352s Target id: _refln.a_calc 352s Target id: _cell.reciprocal_vector_a 352s Found explicit loop category alias: c for cell 352s Target id: _cell.convert_uij_to_betaij 352s Found explicit loop category alias: c for cell 352s Target id: _refln.f_meas_su 352s Target id: _cell_measurement_refln.hkl 352s Found explicit loop category alias: c for cell_measurement_refln 352s Target id: _cell.vector_b 352s Target id: _model_site.radius_contact 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Target id: _refine_ls.r_factor_all 352s Target id: _display_colour.rgb 352s Found explicit loop category alias: c for display_colour 352s Target id: _exptl_crystal.f_000 352s Target id: _atom_sites_cartn_transform.mat_11 352s Target id: _cell.reciprocal_length_a 352s Target id: _space_group_symop.r 352s Target id: _atom_site_aniso.type_symbol 352s Target id: _refln.f_squared_meas 352s Target id: _cell.reciprocal_angle_beta 352s Found explicit loop category alias: c for cell 352s Target id: _model_site.type_symbol 352s Target id: _geom_hbond.distance_ha 352s Found explicit loop category alias: g for geom_hbond 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _atom_sites_cartn_transform.mat_23 352s Target id: _exptl_crystal_face.hkl 352s Found explicit loop category alias: f for exptl_crystal_face 352s Target id: _atom_sites_cartn_transform.mat_12 352s Target id: _cell.reciprocal_angle_alpha 352s Found explicit loop category alias: c for cell 352s Target id: _atom_type_scat.dispersion_real 352s Found explicit loop category alias: q for atom_type_scat 352s Target id: _diffrn_standard_refln.hkl 352s Found explicit loop category alias: d for diffrn_standard_refln 352s Target id: _model_site.adp_eigen_system 352s Target id: atom_type 352s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 352s typelist = list() 352s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_atom_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 352s if type not in typelist: 352s typelist = drel_runtime.aug_append(typelist,type) 352s 352s 352s 352s for type in copy(typelist): 352s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 352s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 352s 352s 352s 352s Target id: _atom_sites_cartn_transform.vector 352s Target id: _atom_type.number_in_cell 352s Found explicit loop category alias: t for atom_type 352s Target id: _model_site.fract_xyz 352s Found explicit loop category alias: m for model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_site 352s Target id: _cell.reciprocal_vector_c 352s Found explicit loop category alias: c for cell 352s Target id: _atom_site.tensor_beta 352s Found explicit loop category alias: a for atom_site 352s Target id: _atom_type_scat.cromer_mann_coeffs 352s Found explicit loop category alias: t for atom_type_scat 352s Target id: _atom_site_aniso.matrix_b 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _refine_ls.f_calc_precision 352s Target id: _refln.a_meas 352s Target id: _refln.hkl 352s Found explicit loop category alias: r for refln 352s Target id: _atom_sites_cartn_transform.mat_21 352s Target id: _atom_type.key 352s Target id: _atom_site.site_symmetry_multiplicity 352s Found explicit loop category alias: a for atom_site 352s Target id: _diffrn_reflns.limit_min 352s Found explicit loop category alias: t for diffrn_reflns 352s Target id: _cell.reciprocal_metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _exptl_crystal.colour 352s Target id: _cell.vector_a 352s Target id: _diffrn_reflns_transf_matrix.tij 352s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 352s Target id: _refln.f_complex 352s Found explicit loop category alias: r for refln 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type_scat 352s Target id: _space_group.multiplicity 352s Target id: _refln.f_calc 352s Target id: _refln.f_meas 352s Target id: _cell.reciprocal_length_b 352s Target id: model_site 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s Found category used as item tag: subscribing 352s Set sub_subject to atom_type 352s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 352s atomlist = list() 352s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_atom_site.label'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range1 = range(len(ciffile[__pycitems[0]])) 352s for __pi1 in __loop_range1: 352s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 352s 352s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 352s 352s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 352s 352s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 352s 352s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 352s 352s 352s molelist = list() 352s dmin = ciffile['_geom.bond_distance_min'] 352s m = 0 352s n = 0 352s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 352s if m1!=0: 352s continue 352s 352s m = drel_runtime.aug_add(m,1) 352s 352s n = drel_runtime.aug_add(n,1) 352s 352s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 352s 352s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 352s 352s while True: 352s connect = "no" 352s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 352s if m2!=m: 352s continue 352s 352s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 352s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 352s print('names in cat = %s' % repr(__pyallitems)) 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('names in cat -> %s' % repr(__pycitems)) 352s if len(__pycitems)==0: 352s __pydummy = ciffile['_space_group_symop.id'] 352s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 352s print('After category creation, names in cat ->' + repr(__pycitems)) 352s 352s __loop_range2 = range(len(ciffile[__pycitems[0]])) 352s for ns in __loop_range2: 352s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 352s bxyz,tran = Closest( axyz,a2,ciffile) 352s 352s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 352s 352s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 352s 352s if d>dmin and d 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 }"] 353s 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 }'] 353s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 353s def Symop (n,t,ciffile): 353s d = drel_runtime.drel_add(t,5) 353s 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])) 353s 353s 353s return Symop 353s 353s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 353s def Closest (v,w,ciffile): 353s d = numpy.subtract(v,w) 353s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 353s 353s Closest = list( [drel_runtime.drel_add(v,t),t]) 353s 353s 353s return Closest 353s 353s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 353s def SymLat (s,ciffile): 353s if s[0]==' ': 353s v = StarList([5,5,5]) 353s 353s else: 353s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 353s 353s SymLat = numpy.subtract(v,5) 353s 353s 353s return SymLat 353s 353s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 353s def SymKey (s,ciffile): 353s if s=='.': 353s n = 1 353s 353s else: 353s n = int( s[0]) 353s 353s SymKey = n 353s 353s 353s return SymKey 353s 353s Set sub_subject to space_group_symop 353s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 353s def SymEquiv (c,x,ciffile): 353s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 353s 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)) 353s 353s 353s return SymEquiv 353s 353s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 353s def AtomType (s,ciffile): 353s m = len( s) 353s n = 1 353s 353s if m>1 and s[1] not in '0123456789': 353s n = 2 353s 353s 353s if m>2 and s[2] in '+-': 353s n = 3 353s 353s 353s if m>3 and s[3] in '+-': 353s n = 4 353s 353s 353s AtomType = s[0:n] 353s 353s 353s return AtomType 353s 353s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 353s def SeitzFromJones (j,ciffile): 353s joneschrs = "123456xyz/,+- " 353s 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') 353s 353s axis = 0 353s 353s sign = 1 353s 353s inum = 0 353s 353s for i in range(0,numpy.subtract(len( j),1)+1,1): 353s c = j[i] 353s if c not in joneschrs: 353s print( 'illegal char in symmetry xyz') 353s 353s 353s if c==' ': 353s continue 353s 353s 353s if c==',': 353s axis = drel_runtime.aug_add(axis,1) 353s inum = 0 353s 353s sign = 1 353s 353s 353s elif c=='+': 353s sign = drel_runtime.drel_dot(+1,1) 353s 353s elif c=='-': 353s sign = drel_runtime.drel_dot(-1,1) 353s 353s elif c=='x': 353s s[axis,0] = sign 353s 353s elif c=='y': 353s s[axis,1] = sign 353s 353s elif c=='z': 353s s[axis,2] = sign 353s 353s else: 353s if inum==0: 353s m = int( c) 353s 353s if inum==1 and c!='/': 353s print( 'illegal num in symmetry xyz') 353s 353s 353s if inum==2: 353s n = int( c) 353s if n==5: 353s print( 'illegal translation in symmetry xyz') 353s 353s 353s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 353s 353s sign = 1 353s 353s 353s 353s inum = drel_runtime.aug_add(inum,1) 353s 353s 353s 353s 353s 353s SeitzFromJones = s 353s 353s 353s return SeitzFromJones 353s 353s CIF_CORE3.0.06 is a DDLm dictionary 353s Import mode All applied to following frames 354s ['_atom_type_scat.hi_ang_fox_c3', '_diffrn_orient_refln.index_h', '_atom_site.label', '_reflns.limit_k_min', '_diffrn_refln.counts_peak', '_space_group.name_schoenflies', '_diffrn_refln.counts_bg_1', '_cell.angle_alpha_su', '_diffrn_refln.angle_chi', '_diffrn_refln.angle_omega', '_geom_hbond.atom_site_label_d', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a2', '_display_colour.red', '_geom_contact.site_symmetry_1', '_atom_site.cartn_y_su', '_atom_type_scat.hi_ang_fox_c1', '_cell_measurement_refln.index_k', '_atom_site_aniso.b_12', '_atom_site_aniso.b_23_su', '_diffrn_refln.angle_theta', '_diffrn_orient_matrix.ub_22', '_atom_site_aniso.u_12', '_atom_site.fract_x', '_diffrn_orient_matrix.ub_21', '_diffrn_orient_refln.angle_psi', '_diffrn_reflns_transf_matrix.11', '_geom_angle.atom_site_label_1', '_geom_angle.site_symmetry_1', '_geom_contact.atom_site_label_2', '_cell.angle_gamma_su', '_atom_site_aniso.u_33_su', '_atom_sites_cartn_transform.mat_31', '_atom_sites_cartn_transform.vec_1', '_atom_site.label_component_1', '_diffrn_standard_refln.index_h', '_diffrn_refln.angle_psi', '_atom_site.cartn_z', '_geom_torsion.atom_site_label_1', '_atom_site.fract_y', '_atom_sites_fract_transform.mat_21', '_atom_site.fract_x_su', '_diffrn_reflns.limit_h_min', '_atom_site_aniso.b_33', '_atom_site.cartn_y', '_atom_site.label_component_6', '_atom_site_aniso.b_11_su', '_geom_torsion.atom_site_label_2', '_atom_site_aniso.b_12_su', '_geom_bond.site_symmetry_1', '_atom_site_aniso.b_22_su', '_diffrn_orient_refln.angle_chi', '_geom_torsion.site_symmetry_3', '_refln.index_k', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.hi_ang_fox_c2', '_refln.index_l', '_diffrn_reflns_transf_matrix.13', '_diffrn_orient_matrix.ub_12', '_atom_type.element_symbol', '_atom_site_aniso.u_22', '_exptl_crystal_face.diffr_psi', '_atom_type_scat.cromer_mann_b2', '_diffrn_orient_refln.index_l', '_geom_angle.site_symmetry_2', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_32', '_geom_hbond.site_symmetry_a', '_diffrn_standard_refln.index_l', '_exptl_crystal_face.index_h', '_diffrn_reflns.limit_k_min', '_cell.length_a_su', '_diffrn_refln.counts_net', '_geom_angle.atom_site_label_3', '_diffrn_orient_matrix.ub_13', '_exptl_crystal_face.index_k', '_diffrn_orient_matrix.ub_32', '_atom_site.cartn_z_su', '_display_colour.hue', '_atom_sites_fract_transform.vec_3', '_cell.angle_beta', '_diffrn_orient_matrix.ub_31', '_atom_site_aniso.u_11_su', '_atom_sites_cartn_transform.mat_22', '_diffrn_orient_refln.index_k', '_display_colour.green', '_reflns.limit_h_min', '_geom_torsion.atom_site_label_3', '_atom_site_aniso.u_33', '_geom_bond.atom_site_label_2', '_atom_site_aniso.b_13_su', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_22_su', '_geom_torsion.site_symmetry_1', '_exptl_crystal_face.diffr_chi', '_atom_site_aniso.b_23', '_atom_type_scat.dispersion_real_mo', '_atom_site_aniso.u_23', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type_scat.cromer_mann_a3', '_atom_site_aniso.b_13', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_13_su', '_diffrn_orient_refln.angle_omega', '_diffrn_refln.index_h', '_cell.length_a', '_diffrn_refln.index_l', '_cell.length_b_su', '_geom_bond.site_symmetry_2', '_model_site.symop', '_atom_sites_cartn_transform.mat_13', '_atom_site.label_component_2', '_atom_site.label_component_4', '_diffrn_source.target', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_phi', '_atom_sites_cartn_transform.vec_3', '_atom_type_scat.dispersion_imag_cu', '_geom_torsion.atom_site_label_4', '_diffrn_reflns_transf_matrix.31', '_atom_site.label_component_0', '_atom_type.atomic_mass', '_space_group.name_h-m_ref', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_11', '_atom_type_scat.cromer_mann_b3', '_diffrn_orient_matrix.ub_23', '_atom_site.fract_z_su', '_atom_sites_fract_transform.mat_23', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_33_su', '_diffrn_standard_refln.index_k', '_geom_torsion.site_symmetry_4', '_geom_hbond.site_symmetry_h', '_cell.length_c', '_reflns.limit_h_max', '_atom_site.cartn_x_su', '_geom_hbond.atom_site_label_h', '_atom_site.label_component_5', '_atom_sites_cartn_transform.mat_11', '_cell.length_b', '_atom_sites_fract_transform.mat_22', '_atom_site.cartn_x', '_geom_bond.atom_site_label_1', '_reflns.limit_l_max', '_diffrn_orient_matrix.ub_11', '_diffrn_refln.counts_total', '_diffrn_reflns_transf_matrix.32', '_atom_sites_fract_transform.vec_2', '_atom_sites_fract_transform.mat_12', '_atom_sites_fract_transform.mat_32', '_atom_site.label_component_3', '_diffrn_reflns.limit_h_max', '_atom_type_scat.cromer_mann_a1', '_diffrn_orient_refln.angle_kappa', '_geom_hbond.atom_site_label_a', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_max', '_atom_sites_cartn_transform.mat_23', '_diffrn_orient_refln.angle_theta', '_diffrn_reflns.limit_l_min', '_atom_type.electron_count', '_display_colour.blue', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.mat_33', '_reflns.limit_l_min', '_diffrn_reflns_transf_matrix.21', '_diffrn_refln.angle_kappa', '_atom_site.fract_z', '_exptl_crystal_face.index_l', '_atom_type_scat.dispersion_imag_mo', '_cell.angle_beta_su', '_geom_hbond.site_symmetry_d', '_atom_type_scat.hi_ang_fox_c0', '_refln.index_h', '_atom_site_aniso.b_22', '_cell.angle_gamma', '_atom_sites_cartn_transform.mat_21', '_diffrn_orient_refln.angle_phi', '_geom_contact.atom_site_label_1', '_diffrn_reflns_transf_matrix.23', '_geom_angle.site_symmetry_3', '_exptl_crystal_appearance.hue', '_atom_site_aniso.u_11', '_atom_type_scat.cromer_mann_a4', '_diffrn_reflns.limit_k_max', '_atom_sites_fract_transform.mat_31', '_reflns.limit_k_max', '_atom_sites_fract_transform.vec_1', '_diffrn_reflns_transf_matrix.22', '_model_site.display_colour', '_atom_site_aniso.u_12_su', '_atom_site_aniso.u_23_su', '_exptl_crystal_face.diffr_kappa', '_cell.angle_alpha', '_atom_site.fract_y_su', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_real_cu', '_cell_measurement_refln.index_h', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.33', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_k', '_cell.length_c_su', '_cell_measurement_refln.index_l', '_atom_site_aniso.u_13', '_diffrn_orient_matrix.ub_33', '_diffrn_reflns_transf_matrix.12'] 354s TEMPL_ATTR1.4.08 is a DDLm dictionary 354s Import mode All applied to following frames 354s [] 354s Loopable cats:[] 354s Expansion list:{} 354s Expansion cat/obj values: {} 354s Keys for categories{} 354s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_attr.cif to cached dictionaries 354s COM_VAL1.4.05 is a DDLm dictionary 354s Import mode All applied to following frames 354s [] 354s Loopable cats:[] 354s Expansion list:{} 354s Expansion cat/obj values: {} 354s Keys for categories{} 354s Added file:///tmp/autopkgtest.MkXm69/build.ePp/src/dictionaries/templ_enum.cif to cached dictionaries 354s Loopable cats:['publ_body', 'reflns_scale', 'space_group_wyckoff', 'audit_contact_author', 'diffrn_reflns_class', 'geom_bond', 'diffrn_standard_refln', 'geom_angle', 'geom_hbond', 'publ_manuscript_incl_extra', 'diffrn_orient_refln', 'diffrn_refln', 'atom_site_aniso', 'diffrn_scale_group', 'citation_author', 'refine_ls_class', 'geom_torsion', 'publ_author', 'chemical_conn_atom', 'citation', 'space_group_symop', 'valence_param', 'geom_contact', 'cell_measurement_refln', 'atom_site', 'display_colour', 'citation_editor', 'reflns_shell', 'valence_ref', 'diffrn_radiation_wavelength', 'diffrn_attenuator', 'publ_contact_author', 'audit_author', 'atom_type', 'exptl_crystal_face', 'space_group_generator', 'journal_index', 'refln', 'audit_link', 'chemical_conn_bond', 'model_site', 'atom_type_scat', 'reflns_class'] 354s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 354s Expansion cat/obj values: {('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu']} 354s Keys for categories{'publ_body': [['_publ_body.label']], 'reflns_scale': [['_reflns_scale.group_code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], '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']], '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']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'publ_author': [['_publ_author.name']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'citation': [['_citation.id']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'display_colour': [['_display_colour.hue']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'valence_ref': [['_valence_ref.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_contact_author': [['_publ_contact_author.name']], 'audit_author': [['_audit_author.name']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'space_group_generator': [['_space_group_generator.key']], 'journal_index': [['_journal_index.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'model_site': [['_model_site.label', '_model_site.symop']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'reflns_class': [['_reflns_class.code']]} 354s Doing full dictionary initialisation 354s Target id: _geom_angle.value 354s Found explicit loop category alias: a for geom_angle 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _atom_sites_fract_transform.vector 354s Found explicit loop category alias: t for atom_sites_fract_transform 354s Target id: _atom_sites_cartn_transform.matrix 354s Target id: _geom_hbond.distance_da 354s Found explicit loop category alias: g for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _space_group_symop.seitz_matrix 354s Target id: _geom_bond.distance 354s Found explicit loop category alias: b for geom_bond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _geom_hbond.distance_dh 354s Found explicit loop category alias: g for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _atom_type_scat.dispersion_imag 354s Found explicit loop category alias: q for atom_type_scat 354s Target id: geom_bond 354s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 354s dmin = ciffile['_geom.bond_distance_min'] 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for i in __loop_range1: 354s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for j in __loop_range2: 354s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 354s continue 354s 354s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 354s 354s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 354s continue 354s 354s 354s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 354s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 354s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 354s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 354s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 354s 354s 354s 354s 354s 354s 354s Target id: _cell.volume 354s Found explicit loop category alias: c for cell 354s Target id: _refln.sin_theta_over_lambda 354s Found explicit loop category alias: r for refln 354s Target id: _refln.b_calc 354s Target id: geom_angle 354s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 354s dmin = ciffile['_geom.bond_distance_min'] 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for i in __loop_range1: 354s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for j in __loop_range2: 354s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 354s continue 354s 354s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 354s 354s d1 = numpy.linalg.norm( v1) 354s 354s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 354s continue 354s 354s 354s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 354s 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range3 = range(len(ciffile[__pycitems[0]])) 354s __loop_range3 = [a for a in __loop_range3 if a > j] 354s for k in __loop_range3: 354s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 354s continue 354s 354s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 354s 354s d2 = numpy.linalg.norm( v2) 354s 354s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 354s continue 354s 354s 354s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 354s 354s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 354s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 354s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 354s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 354s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 354s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 354s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 354s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 354s 354s 354s 354s 354s 354s 354s 354s 354s Target id: _atom_sites_cartn_transform.mat_31 354s Target id: _atom_sites_fract_transform.matrix 354s Found explicit loop category alias: a for atom_sites_fract_transform 354s Target id: _refln.b_meas 354s Target id: _exptl_crystal.density_diffrn 354s Target id: _reflns_shell.d_res_limits 354s Found explicit loop category alias: s for reflns_shell 354s Target id: _refln.phase_calc 354s Target id: _cell.vector_c 354s Target id: _diffrn_refln.hkl 354s Found explicit loop category alias: a for diffrn_refln 354s Target id: _atom_site.type_symbol 354s Target id: _reflns.limit_max 354s Found explicit loop category alias: t for reflns 354s Target id: _cell.reciprocal_angle_gamma 354s Found explicit loop category alias: c for cell 354s Target id: _refine_diff.density_rms 354s Target id: _model_site.radius_bond 354s Found explicit loop category alias: m for model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s Target id: _atom_site_aniso.matrix_u 354s Found explicit loop category alias: a for atom_site_aniso 354s Target id: _refln.intensity_calc 354s Target id: _cell.atomic_mass 354s Target id: _refln.f_squared_meas_su 354s Target id: geom_torsion 354s Syntax error at position 1410, line 170003 token =, value = 354s Surrounding text: .atom_site_label_1 = m1.label 354s .atom_site_label_2 *= m2.label 354s .atom_site_label_3 = m3.label 354s 354s Syntax error in method for geom_torsion; leaving as is 354s ("", 'SyntaxError()') 354s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 354s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 354s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 354s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 354s ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 354s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 354s tok = call_errorfunc(self.errorfunc, errtoken, self) 354s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 354s r = errorfunc(token) 354s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 354s raise SyntaxError 354s None 354s Target id: _atom_sites_cartn_transform.mat_32 354s Target id: _space_group_symop.rt 354s Target id: _space_group_symop.t 354s Target id: _model_site.adp_matrix_beta 354s Found explicit loop category alias: m for model_site 354s Set sub_subject to atom_site 354s Set sub_subject to space_group_symop 354s Target id: _refln.form_factor_table 354s Found explicit loop category alias: r for refln 354s Target id: _space_group.crystal_system 354s Target id: _atom_type_scat.dispersion 354s Found explicit loop category alias: s for atom_type_scat 354s Target id: _atom_type_scat.hi_ang_fox_coeffs 354s Found explicit loop category alias: t for atom_type_scat 354s Target id: _refine_diff.density_min 354s Target id: _cell.reciprocal_orthogonal_matrix 354s Target id: _atom_site.fract_xyz 354s Found explicit loop category alias: a for atom_site 354s Target id: _cell.orthogonal_matrix 354s Found explicit loop category alias: c for cell 354s Target id: _diffrn_orient_refln.hkl 354s Found explicit loop category alias: a for diffrn_orient_refln 354s Target id: _atom_sites_cartn_transform.mat_22 354s Target id: _cell.reciprocal_length_c 354s Target id: _refln.f_squared_calc 354s Target id: _atom_type.radius_contact 354s Target id: _geom_contact.distance 354s Found explicit loop category alias: c for geom_contact 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _reflns.limit_min 354s Found explicit loop category alias: t for reflns 354s Target id: _cell.convert_uiso_to_uij 354s Found explicit loop category alias: c for cell 354s Target id: _geom_hbond.angle_dha 354s Found explicit loop category alias: a for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _cell.reciprocal_vector_b 354s Found explicit loop category alias: c for cell 354s Target id: _diffrn_orient_matrix.ubij 354s Found explicit loop category alias: o for diffrn_orient_matrix 354s Target id: geom_contact 354s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for __pi1 in __loop_range1: 354s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 354s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 354s 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.index', '_model_site.symop', '_model_site.Cartn_xyz', '_model_site.display_colour', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.fract_xyz', '_model_site.label'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for __pi2 in __loop_range2: 354s if ciffile["_model_site.symop"][__pi2]!='1_555': 354s continue 354s 354s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 354s 354s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 354s 354s label = ciffile["_model_site.label"][__pi2] 354s 354s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_space_group_symop.id'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range3 = range(len(ciffile[__pycitems[0]])) 354s for ns in __loop_range3: 354s 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]) 354s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 354s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 354s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 354s tran = list( StarList([i,j,k])) 354s bxyz = drel_runtime.drel_add(axyz,tran) 354s 354s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 354s 354s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 354s 354s if dradc: 354s continue 354s 354s 354s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 354s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 354s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 354s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 354s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s Target id: _atom_sites_cartn_transform.mat_13 354s Target id: _refln.d_spacing 354s Target id: _atom_site.cartn_xyz 354s Found explicit loop category alias: a for atom_site 354s Target id: _refine_diff.density_max 354s Target id: _refln.a_calc 354s Target id: _cell.reciprocal_vector_a 354s Found explicit loop category alias: c for cell 354s Target id: _cell.convert_uij_to_betaij 354s Found explicit loop category alias: c for cell 354s Target id: _refln.f_meas_su 354s Target id: _cell_measurement_refln.hkl 354s Found explicit loop category alias: c for cell_measurement_refln 354s Target id: _cell.vector_b 354s Target id: _model_site.radius_contact 354s Found explicit loop category alias: m for model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s Target id: _refine_ls.r_factor_all 354s Target id: _display_colour.rgb 354s Found explicit loop category alias: c for display_colour 354s Target id: _exptl_crystal.f_000 354s Target id: _atom_sites_cartn_transform.mat_11 354s Target id: _cell.reciprocal_length_a 354s Target id: _space_group_symop.r 354s Target id: _atom_site_aniso.type_symbol 354s Target id: _refln.f_squared_meas 354s Target id: _cell.reciprocal_angle_beta 354s Found explicit loop category alias: c for cell 354s Target id: _model_site.type_symbol 354s Target id: _geom_hbond.distance_ha 354s Found explicit loop category alias: g for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _atom_sites_cartn_transform.mat_23 354s Target id: _exptl_crystal_face.hkl 354s Found explicit loop category alias: f for exptl_crystal_face 354s Target id: _atom_sites_cartn_transform.mat_12 354s Target id: _cell.reciprocal_angle_alpha 354s Found explicit loop category alias: c for cell 354s Target id: _atom_type_scat.dispersion_real 354s Found explicit loop category alias: q for atom_type_scat 354s Target id: _diffrn_standard_refln.hkl 354s Found explicit loop category alias: d for diffrn_standard_refln 354s Target id: _model_site.adp_eigen_system 354s Target id: atom_type 354s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 354s typelist = list() 354s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_atom_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for __pi1 in __loop_range1: 354s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 354s if type not in typelist: 354s typelist = drel_runtime.aug_append(typelist,type) 354s 354s 354s 354s for type in copy(typelist): 354s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 354s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 354s 354s 354s 354s Target id: _atom_sites_cartn_transform.vector 354s Target id: _atom_type.number_in_cell 354s Found explicit loop category alias: t for atom_type 354s Target id: _model_site.fract_xyz 354s Found explicit loop category alias: m for model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _cell.reciprocal_vector_c 354s Found explicit loop category alias: c for cell 354s Target id: _atom_site.tensor_beta 354s Found explicit loop category alias: a for atom_site 354s Target id: _atom_type_scat.cromer_mann_coeffs 354s Found explicit loop category alias: t for atom_type_scat 354s Target id: _atom_site_aniso.matrix_b 354s Found explicit loop category alias: a for atom_site_aniso 354s Target id: _refine_ls.f_calc_precision 354s Target id: _refln.a_meas 354s Target id: _refln.hkl 354s Found explicit loop category alias: r for refln 354s Target id: _atom_sites_cartn_transform.mat_21 354s Target id: _atom_type.key 354s Target id: _atom_site.site_symmetry_multiplicity 354s Found explicit loop category alias: a for atom_site 354s Target id: _diffrn_reflns.limit_min 354s Found explicit loop category alias: t for diffrn_reflns 354s Target id: _cell.reciprocal_metric_tensor 354s Found explicit loop category alias: c for cell 354s Target id: _exptl_crystal.colour 354s Target id: _cell.vector_a 354s Target id: _diffrn_reflns_transf_matrix.tij 354s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 354s Target id: _refln.f_complex 354s Found explicit loop category alias: r for refln 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type_scat 354s Target id: _space_group.multiplicity 354s Target id: _refln.f_calc 354s Target id: _refln.f_meas 354s Target id: _cell.reciprocal_length_b 354s Target id: model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 354s atomlist = list() 354s __pyallitems = {'_atom_site.label', '_atom_site_aniso.B_23_su', '_atom_site.calc_flag', '_atom_site.description', '_atom_site.refinement_flags', '_atom_site.refinement_flags_adp', '_atom_site.disorder_assembly', '_atom_site.label_component_2', '_atom_site.label_component_4', '_atom_site_aniso.B_12_su', '_atom_site.Wyckoff_symbol', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13_su', '_atom_site.fract_z', '_atom_site.Cartn_x', '_atom_site.refinement_flags_posn', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.U_33', '_atom_site.tensor_beta', '_atom_site.Cartn_xyz', '_atom_site_aniso.B_33', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_22', '_atom_site.Cartn_y', '_atom_site_aniso.U_23', '_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_11_su', '_atom_site.constraints', '_atom_site.fract_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.ratio', '_atom_site.restraints', '_atom_site.Cartn_z_su', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.B_13', '_atom_site_aniso.B_23', '_atom_site_aniso.B_11', '_atom_site.Cartn_z', '_atom_site.attached_hydrogens', '_atom_site_aniso.B_13_su', '_atom_site.disorder_group', '_atom_site.calc_attached_atom', '_atom_site_aniso.U_11', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.site_symmetry_order', '_atom_site.label_component_5', '_atom_site_aniso.U_12_su', '_atom_site.occupancy_su', '_atom_site.U_iso_or_equiv', '_atom_site.B_equiv_geom_mean_su', '_atom_site_aniso.U_12', '_atom_site.occupancy', '_atom_site.label_component_1', '_atom_site.fract_y_su', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.matrix_U', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.B_33_su', '_atom_site.fract_y', '_atom_site.Cartn_x_su', '_atom_site.fract_x_su', '_atom_site.chemical_conn_number', '_atom_site.type_symbol', '_atom_site_aniso.U_22', '_atom_site.label_component_3', '_atom_site.label_component_6', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site.U_iso_or_equiv_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_atom_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for __pi1 in __loop_range1: 354s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 354s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 354s 354s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 354s 354s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 354s 354s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 354s 354s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 354s 354s 354s molelist = list() 354s dmin = ciffile['_geom.bond_distance_min'] 354s m = 0 354s n = 0 354s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 354s if m1!=0: 354s continue 354s 354s m = drel_runtime.aug_add(m,1) 354s 354s n = drel_runtime.aug_add(n,1) 354s 354s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 354s 354s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 354s 354s while True: 354s connect = "no" 354s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 354s if m2!=m: 354s continue 354s 354s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 354s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 354s __pyallitems = {'_space_group_symop.operation_description', '_space_group_symop.id', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.T', '_space_group_symop.operation_xyz', '_space_group_symop.Seitz_matrix'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_space_group_symop.id'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for ns in __loop_range2: 354s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 354s bxyz,tran = Closest( axyz,a2,ciffile) 354s 354s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 354s 354s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 354s 354s if d>dmin and d 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 }"] 355s 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 }'] 355s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 355s def Symop (n,t,ciffile): 355s d = drel_runtime.drel_add(t,5) 355s 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])) 355s 355s 355s return Symop 355s 355s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 355s def Closest (v,w,ciffile): 355s d = numpy.subtract(v,w) 355s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 355s 355s Closest = list( [drel_runtime.drel_add(v,t),t]) 355s 355s 355s return Closest 355s 355s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 355s def SymLat (s,ciffile): 355s if s[0]==' ': 355s v = StarList([5,5,5]) 355s 355s else: 355s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 355s 355s SymLat = numpy.subtract(v,5) 355s 355s 355s return SymLat 355s 355s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 355s def SymKey (s,ciffile): 355s if s=='.': 355s n = 1 355s 355s else: 355s n = int( s[0]) 355s 355s SymKey = n 355s 355s 355s return SymKey 355s 355s Set sub_subject to space_group_symop 355s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 355s def SymEquiv (c,x,ciffile): 355s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 355s 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)) 355s 355s 355s return SymEquiv 355s 355s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 355s def AtomType (s,ciffile): 355s m = len( s) 355s n = 1 355s 355s if m>1 and s[1] not in '0123456789': 355s n = 2 355s 355s 355s if m>2 and s[2] in '+-': 355s n = 3 355s 355s 355s if m>3 and s[3] in '+-': 355s n = 4 355s 355s 355s AtomType = s[0:n] 355s 355s 355s return AtomType 355s 355s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 355s def SeitzFromJones (j,ciffile): 355s joneschrs = "123456xyz/,+- " 355s 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') 355s 355s axis = 0 355s 355s sign = 1 355s 355s inum = 0 355s 355s for i in range(0,numpy.subtract(len( j),1)+1,1): 355s c = j[i] 355s if c not in joneschrs: 355s print( 'illegal char in symmetry xyz') 355s 355s 355s if c==' ': 355s continue 355s 355s 355s if c==',': 355s axis = drel_runtime.aug_add(axis,1) 355s inum = 0 355s 355s sign = 1 355s 355s 355s elif c=='+': 355s sign = drel_runtime.drel_dot(+1,1) 355s 355s elif c=='-': 355s sign = drel_runtime.drel_dot(-1,1) 355s 355s elif c=='x': 355s s[axis,0] = sign 355s 355s elif c=='y': 355s s[axis,1] = sign 355s 355s elif c=='z': 355s s[axis,2] = sign 355s 355s else: 355s if inum==0: 355s m = int( c) 355s 355s if inum==1 and c!='/': 355s print( 'illegal num in symmetry xyz') 355s 355s 355s if inum==2: 355s n = int( c) 355s if n==5: 355s print( 'illegal translation in symmetry xyz') 355s 355s 355s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 355s 355s sign = 1 355s 355s 355s 355s inum = drel_runtime.aug_add(inum,1) 355s 355s 355s 355s 355s 355s SeitzFromJones = s 355s 355s 355s return SeitzFromJones 355s 355s demo_dic0.1.1 is a DDLm dictionary 355s Import mode All applied to following frames 355s [] 355s Loopable cats:['diffrn_scan_simple', 'detector_axis', 'diffrn_scan_frame_monitor', 'full_frame', 'array_structure_list', 'array_structure_list_axis', 'diffrn_measurement_axis', 'array_structure', 'diffrn_radiation_wavelength', 'array_intensities', 'diffrn_detector_axis', 'diffrn_scan_axis', 'scan_array_data', 'diffrn_detector', 'array_structure_list_section', 'diffrn_detector_monolithic', 'diffrn_radiation', 'diffrn_refln', 'simple_data_axis', 'diffrn_scan_frame', 'diffrn_data_frame', 'diffrn_detector_monolithic_element', 'array_data', 'axis', 'simple_array_axis', 'array_element_size', 'diffrn_measurement', 'diffrn_scan', 'diffrn_scan_simple_frames', 'diffrn_detector_element', 'goniometer_axis', 'diffrn_scan_frame_axis'] 355s Expansion list:{} 355s Expansion cat/obj values: {} 355s Keys for categories{'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'detector_axis': [['_detector_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']], 'full_frame': [['_full_frame.id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'array_structure': [['_array_structure.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'array_data': [['_array_data.binary_id']], 'axis': [['_axis.id', '_axis.equipment']], 'simple_array_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']]} 355s Doing full dictionary initialisation 355s Target id: _array_structure_list.id 355s Target id: _axis.vector 355s Target id: _diffrn_detector_monolithic_element.key 355s Target id: _diffrn_scan_axis.key 355s Target id: _full_frame.frame_id 355s Target id: _axis.vector[2] 355s Target id: scan_array_data 355s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 355s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 355s 355s 355s 355s Target id: _diffrn_scan_simple.axis_id 355s Found explicit loop category alias: dss for diffrn_scan_simple 355s Target id: _diffrn_scan.number_of_scanned_axes 355s Found explicit loop category alias: ds for diffrn_scan 355s Target id: simple_data_axis 355s Set sub_subject to diffrn_scan 355s Set sub_subject to full_frame 355s Set sub_subject to diffrn_scan_simple 355s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 355s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_scan_array_data.scan_id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 355s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 355s 355s frame_key = StarList([scan_id,one_frame_id]) 355s 355s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 355s 355s maxprec = 0 355s 355s __pyallitems = {'_array_structure_list.id', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.index', '_array_structure_list.axis_set_id', '_array_structure_list.dimension', '_array_structure_list.array_id', '_array_structure_list.array_section_id'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_array_structure_list.array_id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for __pi2 in __loop_range2: 355s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 355s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 355s precedence = ciffile["_array_structure_list.precedence"][__pi2] 355s 355s maxprec = max( StarList([maxprec,precedence])) 355s 355s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range3 = range(len(ciffile[__pycitems[0]])) 355s for __pi3 in __loop_range3: 355s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 355s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 355s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 355s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 355s 355s 355s 355s 355s 355s 355s 355s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 355s __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')]}) 355s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 355s 355s 355s 355s 355s Target id: _diffrn_scan.number_of_detectors 355s Target id: diffrn_scan_frame 355s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 355s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 355s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 355s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 355s 355s 355s 355s Target id: _axis.key 355s Target id: _full_frame.id 355s Target id: array_data 355s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 355s __pyallitems = {'_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.array_data'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for __pi2 in __loop_range2: 355s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 355s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 355s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 355s 355s 355s 355s 355s Target id: _axis.vector[1] 355s Target id: _diffrn_data_frame.detector_element_key 355s Target id: _axis.offset_convention2 355s Target id: _axis.offset 355s Target id: _diffrn_scan_frame.key 355s Target id: _simple_array_axis.vector_convention2 355s Found explicit loop category alias: saa for simple_array_axis 355s Target id: _diffrn_detector.number_of_elements 355s Found explicit loop category alias: dd for diffrn_detector 355s Target id: _diffrn_detector_element.key 355s Target id: simple_array_axis 355s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 355s seen_sets = list() 355s seen_axes = list() 355s coupled_sets = list() 355s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 355s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 355s 355s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 355s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 355s 355s else: 355s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 355s 355s 355s 355s coupled_axes = list() 355s __pyallitems = {'_array_structure_list_axis.reference_angle', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.variant', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.id', '_array_structure_list_axis.reference_displacement'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for __pi2 in __loop_range2: 355s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 355s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 355s 355s 355s __pyallitems = {'_axis.offset[1]', '_axis.vector[3]', '_axis.vector', '_axis.offset[2]', '_axis.equipment', '_axis.rotation_axis', '_axis.vector[2]', '_axis.vector[1]', '_axis.id', '_axis.equipment_component', '_axis.rotation', '_axis.offset_convention2', '_axis.offset', '_axis.offset[3]', '_axis.depends_on', '_axis.system', '_axis.key', '_axis.vector_convention2', '_axis.type'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_axis.id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range2 = range(len(ciffile[__pycitems[0]])) 355s for __pi2 in __loop_range2: 355s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 355s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 355s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 355s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 355s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 355s 355s 355s 355s 355s Target id: diffrn_scan_simple_frames 355s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 355s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 355s print('names in cat = %s' % repr(__pyallitems)) 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('names in cat -> %s' % repr(__pycitems)) 355s if len(__pycitems)==0: 355s __pydummy = ciffile['_scan_array_data.scan_id'] 355s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 355s print('After category creation, names in cat ->' + repr(__pycitems)) 355s 355s __loop_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 355s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 355s __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)]]}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 355s __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))])]}) 355s 355s 355s 355s 355s Target id: _axis.vector[3] 355s Target id: _array_structure_list_axis.id 355s Target id: _diffrn_data_frame.key 355s Found explicit loop category alias: ddf for diffrn_data_frame 355s Target id: _scan_array_data.array_data 355s Found explicit loop category alias: sad for scan_array_data 355s Set sub_subject to diffrn_scan 355s Set sub_subject to diffrn_scan_frame 355s Set sub_subject to full_frame 355s Set sub_subject to array_data 355s Target id: _diffrn_scan_simple_frames.id 355s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 355s Target id: _axis.vector_convention2 355s Target id: _diffrn_scan.frame_id_start 355s Found explicit loop category alias: ds for diffrn_scan 355s Target id: _simple_array_axis.offset_convention2 355s Found explicit loop category alias: saa for simple_array_axis 355s Target id: _full_frame.scan_id 355s All recursive calls will set allow_defaults to False 355s Recursion watch: call stack: ['_detector_axis.id'] 355s Aliases for _detector_axis.id: [] 355s **Now constructing category detector_axis using DDLm attributes** 355s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 355s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 355s Aliases for _axis.key: [] 355s Executing function for _axis.key: 355s _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'] 355s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 355s Function passed variables 'goniometer_phi' 'goniometer' 355s Function passed variables 'source' 'source' 355s Function passed variables 'gravity' 'gravity' 355s Function passed variables 'detector_z' 'detector' 355s Function passed variables 'detector_y' 'detector' 355s Function passed variables 'detector_x' 'detector' 355s Function passed variables 'detector_pitch' 'detector' 355s Function passed variables 'element_x' 'detector' 355s Function passed variables 'element_y' 'detector' 355s Adding _axis.key, found pre-existing names: ['_axis.equipment', '_axis.offset[1]', '_axis.vector[2]', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.offset[3]'] 355s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 355s _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']] 355s 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']} 355s 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']] 355s Source dataname set: {'vector_3', 'type', 'vector_convention2', 'vector_2', 'offset_1', 'system', 'rotation_axis', 'vector', 'offset', 'offset_3', 'equipment_component', 'rotation', 'key', 'equipment', 'id', 'depends_on', 'offset_2', 'vector_1', 'offset_convention2'} 355s Target dataname set: {'vector', 'id', 'type', 'offset', 'vector_convention2'} 355s Projecting through following datanames from axis to detector_axis{'vector', 'type', 'offset', 'vector_convention2'} 355s _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']] 355s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 355s Aliases for _axis.vector: [] 355s Executing function for _axis.vector: 355s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 355s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 355s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 355s Function passed variables 1.0 0.0 0.0 355s Function passed variables 0.0 0.0 1.0 355s Function passed variables 0.0 -1.0 0.0 355s Function passed variables 0.0 0.0 -1.0 355s Function passed variables 0.0 1.0 0.0 355s Function passed variables 1.0 0.0 0.0 355s Function passed variables 0.0 1.0 0.0 355s Function passed variables 1.0 0.0 0.0 355s Function passed variables 0.0 1.0 0.0 355s Adding _axis.vector, found pre-existing names: ['_axis.equipment', '_axis.offset[1]', '_axis.vector[2]', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.offset[3]'] 355s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 355s _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]] 355s 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']} 355s 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]] 355s _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']] 355s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 355s _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']] 355s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 355s Aliases for _axis.offset: [] 355s Executing function for _axis.offset: 355s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 355s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 355s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables 0.0 0.0 0.0 355s Function passed variables -105.108 107.865 0.0 355s Function passed variables 0.0 0.0 0.0 355s Adding _axis.offset, found pre-existing names: ['_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[2]', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.offset[3]'] 355s _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]] 355s _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]] 355s 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']} 355s 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]] 355s _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']] 355s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 355s Aliases for _axis.vector_convention2: [] 355s Executing function for _axis.vector_convention2: 355s _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]] 355s Function passed variables array([1., 0., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([0., 0., 1.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([ 0., -1., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([ 0., 0., -1.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([0., 1., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([1., 0., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([0., 1., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([1., 0., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Function passed variables array([0., 1., 0.]) 355s Multiply -1 and 1 355s Multiply -1 and 1 355s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 355s [ 0, 1, 0], 355s [ 0, 0, -1]]) 355s Adding _axis.vector_convention2, found pre-existing names: ['_axis.vector', '_axis.equipment', '_axis.offset[1]', '_axis.vector[2]', '_axis.key', '_axis.type', '_axis.vector[1]', '_axis.offset', '_axis.offset[2]', '_axis.id', '_axis.depends_on', '_axis.vector[3]', '_axis.offset[3]'] 355s _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]] 355s _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]]. 355s 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']} 355s 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]] 355s Adding _detector_axis.id, found pre-existing names: [] 355s _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']] 355s _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']] 355s _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']] 355s 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']} 355s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 355s _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']] 355s _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]] 355s 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']} 355s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 355s _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']] 355s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 355s 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.type']} 355s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.vector'] 355s _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']] 355s _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]] 355s 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.type', '_detector_axis.offset']} 355s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.offset', '_detector_axis.id', '_detector_axis.type', '_detector_axis.vector'] 355s _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]] 355s _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]] 356s 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.type', '_detector_axis.offset', '_detector_axis.vector_convention2']}....... 356s Fixing item order for ['_detector_axis.id'] 356s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.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]]} 356s 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']] 356s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s New name: _external_cat.junkjunk 356s New name: _some_other_cat.more_junk 356s 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'] 356s DDL_DIC3.11.05 is a DDLm dictionary 356s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 356s Expansion list:{} 356s Expansion cat/obj values: {} 356s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 356s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref']........ 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.08 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s New name: _external_cat.junkjunk 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s New name: _description.junkjunk 357s Real name for new definition is _description.junkjunk 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s New name: _description.junkjunk 357s 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']..../usr/lib/python3.13/unittest/case.py:603: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 357s self.setUp() 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s ............../tmp/autopkgtest.MkXm69/build.ePp/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 357s cif_as_text = open('tests/test.cif','r').read() 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s .....6:17: Trying to find one of data_value_1, start_sc_line 357s > _item_3 [can_have_bracket_here_if_1.0] 357s > ^ 357s ....6:17: Trying to find one of data_value_1, start_sc_line 357s > _item_3 [can_have_bracket_here_if_1.0] 357s > ^ 357s ............................. 357s Writing DDL_DIC, 357s All blocks output. 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s DDL_DIC3.11.05 is a DDLm dictionary 357s Loopable cats:['description_example', 'alias', 'dictionary_valid', 'category_key', 'method', 'dictionary_audit', 'enumeration_set', 'enumeration_default', 'dictionary_xref'] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'enumeration_default': [['_enumeration_default.index']], 'dictionary_xref': [['_dictionary_xref.code']]} 357s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 357s WARNING: ValidCifFile will be removed in the next release. 357s anbf_novel1.0 is a DDL1 dictionary 357s 1 invalid items found 357s 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 357s Writing Testblock, 357s All blocks output. 357s Writing tough_one, 357s Found line folded string for prefixing... 357s All blocks output. 357s Found prefix CIF:> 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Testblock, 357s All blocks output. 357s Writing Test, 357s All blocks output. 357s 357s loop_ 357s _Item_Name_1 357s _item_name#2 357s _item_%$#3 357s 1 'hello' 15.462 357s 2 'good_bye' -99.34 357s 3 'a space' 10804 357s 4 '# 4' 0.0001 357s _non_loop_item 'Non loop string item' 357s _number_item 15.65 357s _planet 'Saturn' 357s _satellite 'Titan' 357s _rings 'True' 357s loop_ 357s _ck_1 357s _Ck_2 357s _stuff 357s '1' 'ho' 'Q' 357s '1' 'ho' 'W' 357s '1' 'ho' 'E' 357s '2' 'ho' 'R' 357s '2' 'ho' 'T' 357s '2' 'ho' 'Y' 357s '3' 'ho' 'U' 357s '3' 'ho' 'I' 357s '3' 'ho' 'O' 357s Compound keyed packet: ['2', 'b', 'Y'] 357s Keyed packet: [2, 'good_bye', -99.34] 357s Test pack: [1, 'hello', 15.462] 357s Test pack: [2, 'good_bye', -99.34] 357s Test pack: [3, 'a space', 10804] 357s Test pack: [4, '# 4', 0.0001] 357s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 357s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 357s Before packet removal 357s 357s loop_ 357s _Item_Name_1 357s _item_name#2 357s _item_%$#3 357s 1 'hello' 15.462 357s 2 'good_bye' -99.34 357s 3 'a space' 10804 357s 4 '# 4' 0.0001 357s _non_loop_item 'Non loop string item' 357s _number_item 15.65 357s _planet 'Saturn' 357s _satellite 'Titan' 357s _rings 'True' 357s loop_ 357s _ck_1 357s _Ck_2 357s _stuff 357s '1' 'r' 'Q' 357s '1' 'g' 'W' 357s '1' 'b' 'E' 357s '2' 'r' 'R' 357s '2' 'g' 'T' 357s '2' 'b' 'Y' 357s '3' 'r' 'U' 357s '3' 'g' 'I' 357s '3' 'b' 'O' 357s After packet 3 removal: 357s Keyed packet: [2, 'good_bye', -99.34] 357s Keyed packet: [4, '# 4', 0.0001] 357s After packet removal: 357s 357s loop_ 357s _Item_Name_1 357s _item_name#2 357s _item_%$#3 357s 1 'hello' 15.462 357s 2 'good_bye' -99.34 357s 4 '# 4' 0.0001 357s _non_loop_item 'Non loop string item' 357s _number_item 15.65 357s _planet 'Saturn' 357s _satellite 'Titan' 357s _rings 'True' 357s loop_ 357s _ck_1 357s _Ck_2 357s _stuff 357s '1' 'r' 'Q' 357s '1' 'g' 'W' 357s '1' 'b' 'E' 357s '2' 'r' 'R' 357s '2' 'g' 'T' 357s '2' 'b' 'Y' 357s '3' 'r' 'U' 357s '3' 'g' 'I' 357s '3' 'b' 'O' 357s Writing Toplevel, 357s All blocks output. 357s 357s ########################################################################## 357s # Crystallographic Information Format file 357s # Produced by PyCifRW module 357s # 357s # This is a CIF file. CIF has been adopted by the International 357s # Union of Crystallography as the standard for data archiving and 357s # transmission. 357s # 357s # For information on this file format, follow the CIF links at 357s # http://www.iucr.org 357s ########################################################################## 357s 357s data_Toplevel 357s 357s 357s save_1 357s 357s _s1_item1 b 357s 357s save_ 357s 357s 357s save_12 357s 357s _s12_item1 c 357s 357s save_ 357s 357s 357s save_13 357s 357s _s13_item1 d 357s 357s save_ 357s 357s 357s save_2 357s 357s _s2_item1 f 357s 357s save_ 357s 357s 357s save_21 357s 357s _s21_item1 g 357s 357s save_ 357s 357s 357s save_211 357s 357s _s211_item1 h 357s 357s save_ 357s 357s 357s save_212 357s 357s _s212_item1 i 357s 357s save_ 357s 357s 357s save_22 357s 357s _s22_item1 j 357s 357s save_ 357s 357s 357s save_toplevel 357s 357s _item_1 k 357s 357s save_ 357s 357s _item_1 a 357s _item_2 e..../tmp/autopkgtest.MkXm69/build.ePp/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 357s open(self.testfile,"w").write(self.cf.WriteOut()) 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s ./tmp/autopkgtest.MkXm69/build.ePp/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 357s open(self.testfile,"w").write(self.cf.WriteOut()) 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s ./tmp/autopkgtest.MkXm69/build.ePp/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 357s open(self.testfile,"w").write(self.cf.WriteOut()) 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 357s > _item_1 ''' ''' ''' 357s > ^ 357s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 357s > _item_1 """ """ """ 357s > ^ 357s ./tmp/autopkgtest.MkXm69/build.ePp/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 357s s = open("tests/cif_template.cif","r").read() 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 357s template_string = open(template_file).read() 357s ResourceWarning: Enable tracemalloc to get the object allocation traceback 357s .. 357s ---------------------------------------------------------------------- 357s Ran 182 tests in 90.688s 357s 357s OK (skipped=1, expected failures=2) 357s 357s Writing testblock, 357s All blocks output. 357s Writing testblock, 357s All blocks output. 357s vector is ['1', '2', '3'] 357s Writing testblock, 357s All blocks output. 357s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 357s next end 1 357s next end 78 357s Start 11, last_end 1 357s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 357s Start 29, last_end 1 357s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 357s next end 1 357s next end 78 357s Start 11, last_end 1 357s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 357s Start 29, last_end 1 357s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 357s next end 1 357s next end 78 357s Start 11, last_end 1 357s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 357s Start 29, last_end 1 357s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 357s Writing test, 357s All blocks output. 358s autopkgtest [10:31:35]: test command1: -----------------------] 359s autopkgtest [10:31:36]: test command1: - - - - - - - - - - results - - - - - - - - - - 359s command1 PASS 359s autopkgtest [10:31:36]: test pybuild-autopkgtest: preparing testbed 359s Reading package lists... 360s Building dependency tree... 360s Reading state information... 360s Starting pkgProblemResolver with broken count: 0 360s Starting 2 pkgProblemResolver with broken count: 0 360s Done 361s The following NEW packages will be installed: 361s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 361s cpp-14-aarch64-linux-gnu cpp-aarch64-linux-gnu debhelper debugedit 361s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 361s g++-14-aarch64-linux-gnu g++-aarch64-linux-gnu gcc gcc-14 361s gcc-14-aarch64-linux-gnu gcc-aarch64-linux-gnu gettext iconx intltool-debian 361s libarchive-zip-perl libasan8 libcc1-0 libdebhelper-perl libexpat1-dev 361s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libhwasan0 libisl23 361s libitm1 libjs-jquery libjs-sphinxdoc libjs-underscore liblsan0 libmpc3 361s libpython3-all-dev libpython3-dev libpython3.13-dev libstdc++-14-dev libtool 361s libtsan2 libubsan1 libxpm4 m4 noweb po-debconf pybuild-plugin-autopkgtest 361s python3-all python3-all-dev python3-dev python3-iniconfig python3-packaging 361s python3-pluggy python3-pytest python3.13-dev tex-common zlib1g-dev 361s 0 upgraded, 64 newly installed, 0 to remove and 0 not upgraded. 361s Need to get 73.4 MB of archives. 361s After this operation, 255 MB of additional disk space will be used. 361s Get:1 http://ftpmaster.internal/ubuntu plucky/main arm64 m4 arm64 1.4.19-7 [244 kB] 362s Get:2 http://ftpmaster.internal/ubuntu plucky/main arm64 autoconf all 2.72-3ubuntu1 [383 kB] 362s Get:3 http://ftpmaster.internal/ubuntu plucky/main arm64 autotools-dev all 20220109.1 [44.9 kB] 362s Get:4 http://ftpmaster.internal/ubuntu plucky/main arm64 automake all 1:1.17-3ubuntu1 [572 kB] 363s Get:5 http://ftpmaster.internal/ubuntu plucky/main arm64 autopoint all 0.23.1-1 [619 kB] 363s Get:6 http://ftpmaster.internal/ubuntu plucky/main arm64 libisl23 arm64 0.27-1 [676 kB] 364s Get:7 http://ftpmaster.internal/ubuntu plucky/main arm64 libmpc3 arm64 1.3.1-1build2 [56.8 kB] 364s Get:8 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-14-aarch64-linux-gnu arm64 14.2.0-17ubuntu3 [10.6 MB] 375s Get:9 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-14 arm64 14.2.0-17ubuntu3 [1028 B] 375s Get:10 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp-aarch64-linux-gnu arm64 4:14.2.0-1ubuntu1 [5558 B] 375s Get:11 http://ftpmaster.internal/ubuntu plucky/main arm64 cpp arm64 4:14.2.0-1ubuntu1 [22.4 kB] 375s Get:12 http://ftpmaster.internal/ubuntu plucky/main arm64 libcc1-0 arm64 15-20250222-0ubuntu1 [44.2 kB] 375s Get:13 http://ftpmaster.internal/ubuntu plucky/main arm64 libgomp1 arm64 15-20250222-0ubuntu1 [146 kB] 376s Get:14 http://ftpmaster.internal/ubuntu plucky/main arm64 libitm1 arm64 15-20250222-0ubuntu1 [28.0 kB] 376s Get:15 http://ftpmaster.internal/ubuntu plucky/main arm64 libasan8 arm64 15-20250222-0ubuntu1 [2924 kB] 379s Get:16 http://ftpmaster.internal/ubuntu plucky/main arm64 liblsan0 arm64 15-20250222-0ubuntu1 [1319 kB] 380s Get:17 http://ftpmaster.internal/ubuntu plucky/main arm64 libtsan2 arm64 15-20250222-0ubuntu1 [2694 kB] 383s Get:18 http://ftpmaster.internal/ubuntu plucky/main arm64 libubsan1 arm64 15-20250222-0ubuntu1 [1178 kB] 385s Get:19 http://ftpmaster.internal/ubuntu plucky/main arm64 libhwasan0 arm64 15-20250222-0ubuntu1 [1642 kB] 387s Get:20 http://ftpmaster.internal/ubuntu plucky/main arm64 libgcc-14-dev arm64 14.2.0-17ubuntu3 [2593 kB] 389s Get:21 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-14-aarch64-linux-gnu arm64 14.2.0-17ubuntu3 [20.9 MB] 414s Get:22 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-14 arm64 14.2.0-17ubuntu3 [526 kB] 414s Get:23 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc-aarch64-linux-gnu arm64 4:14.2.0-1ubuntu1 [1200 B] 414s Get:24 http://ftpmaster.internal/ubuntu plucky/main arm64 gcc arm64 4:14.2.0-1ubuntu1 [4998 B] 414s Get:25 http://ftpmaster.internal/ubuntu plucky/main arm64 libstdc++-14-dev arm64 14.2.0-17ubuntu3 [2499 kB] 417s Get:26 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-14-aarch64-linux-gnu arm64 14.2.0-17ubuntu3 [12.1 MB] 431s Get:27 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-14 arm64 14.2.0-17ubuntu3 [21.8 kB] 431s Get:28 http://ftpmaster.internal/ubuntu plucky/main arm64 g++-aarch64-linux-gnu arm64 4:14.2.0-1ubuntu1 [956 B] 431s Get:29 http://ftpmaster.internal/ubuntu plucky/main arm64 g++ arm64 4:14.2.0-1ubuntu1 [1080 B] 431s Get:30 http://ftpmaster.internal/ubuntu plucky/main arm64 build-essential arm64 12.10ubuntu1 [4932 B] 431s Get:31 http://ftpmaster.internal/ubuntu plucky/main arm64 libdebhelper-perl all 13.24.1ubuntu2 [95.4 kB] 431s Get:32 http://ftpmaster.internal/ubuntu plucky/main arm64 libtool all 2.5.4-4 [168 kB] 431s Get:33 http://ftpmaster.internal/ubuntu plucky/main arm64 dh-autoreconf all 20 [16.1 kB] 431s Get:34 http://ftpmaster.internal/ubuntu plucky/main arm64 libarchive-zip-perl all 1.68-1 [90.2 kB] 431s Get:35 http://ftpmaster.internal/ubuntu plucky/main arm64 libfile-stripnondeterminism-perl all 1.14.1-2 [20.3 kB] 431s Get:36 http://ftpmaster.internal/ubuntu plucky/main arm64 dh-strip-nondeterminism all 1.14.1-2 [5064 B] 432s Get:37 http://ftpmaster.internal/ubuntu plucky/main arm64 debugedit arm64 1:5.1-2 [46.1 kB] 432s Get:38 http://ftpmaster.internal/ubuntu plucky/main arm64 dwz arm64 0.15-1build6 [113 kB] 432s Get:39 http://ftpmaster.internal/ubuntu plucky/main arm64 gettext arm64 0.23.1-1 [998 kB] 433s Get:40 http://ftpmaster.internal/ubuntu plucky/main arm64 intltool-debian all 0.35.0+20060710.6 [23.2 kB] 433s Get:41 http://ftpmaster.internal/ubuntu plucky/main arm64 po-debconf all 1.0.21+nmu1 [233 kB] 433s Get:42 http://ftpmaster.internal/ubuntu plucky/main arm64 debhelper all 13.24.1ubuntu2 [895 kB] 434s Get:43 http://ftpmaster.internal/ubuntu plucky/universe arm64 dh-python all 6.20250308 [118 kB] 435s Get:44 http://ftpmaster.internal/ubuntu plucky/main arm64 libxpm4 arm64 1:3.5.17-1build2 [35.1 kB] 435s Get:45 http://ftpmaster.internal/ubuntu plucky/universe arm64 iconx arm64 9.5.24a-2 [174 kB] 435s Get:46 http://ftpmaster.internal/ubuntu plucky/main arm64 libexpat1-dev arm64 2.6.4-1 [129 kB] 435s Get:47 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 435s Get:48 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 435s Get:49 http://ftpmaster.internal/ubuntu plucky/main arm64 libjs-sphinxdoc all 8.1.3-4 [30.9 kB] 435s Get:50 http://ftpmaster.internal/ubuntu plucky/main arm64 zlib1g-dev arm64 1:1.3.dfsg+really1.3.1-1ubuntu1 [894 kB] 436s Get:51 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3.13-dev arm64 3.13.2-2 [5399 kB] 441s Get:52 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3-dev arm64 3.13.2-2 [10.7 kB] 441s Get:53 http://ftpmaster.internal/ubuntu plucky/main arm64 libpython3-all-dev arm64 3.13.2-2 [910 B] 441s Get:54 http://ftpmaster.internal/ubuntu plucky/universe arm64 pybuild-plugin-autopkgtest all 6.20250308 [1744 B] 441s Get:55 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-all arm64 3.13.2-2 [886 B] 441s Get:56 http://ftpmaster.internal/ubuntu plucky/main arm64 python3.13-dev arm64 3.13.2-2 [509 kB] 442s Get:57 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-dev arm64 3.13.2-2 [26.7 kB] 442s Get:58 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-all-dev arm64 3.13.2-2 [914 B] 442s Get:59 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-iniconfig all 1.1.1-2 [6024 B] 442s Get:60 http://ftpmaster.internal/ubuntu plucky/main arm64 python3-packaging all 24.2-1 [51.5 kB] 442s Get:61 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pluggy all 1.5.0-1 [21.0 kB] 442s Get:62 http://ftpmaster.internal/ubuntu plucky/universe arm64 python3-pytest all 8.3.5-1 [252 kB] 442s Get:63 http://ftpmaster.internal/ubuntu plucky/universe arm64 tex-common all 6.19 [29.8 kB] 442s Get:64 http://ftpmaster.internal/ubuntu plucky/universe arm64 noweb arm64 2.13-1 [653 kB] 443s Fetched 73.4 MB in 1min 22s (895 kB/s) 443s Selecting previously unselected package m4. 443s (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 ... 118730 files and directories currently installed.) 443s Preparing to unpack .../00-m4_1.4.19-7_arm64.deb ... 443s Unpacking m4 (1.4.19-7) ... 444s Selecting previously unselected package autoconf. 444s Preparing to unpack .../01-autoconf_2.72-3ubuntu1_all.deb ... 444s Unpacking autoconf (2.72-3ubuntu1) ... 444s Selecting previously unselected package autotools-dev. 444s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 444s Unpacking autotools-dev (20220109.1) ... 444s Selecting previously unselected package automake. 444s Preparing to unpack .../03-automake_1%3a1.17-3ubuntu1_all.deb ... 444s Unpacking automake (1:1.17-3ubuntu1) ... 444s Selecting previously unselected package autopoint. 444s Preparing to unpack .../04-autopoint_0.23.1-1_all.deb ... 444s Unpacking autopoint (0.23.1-1) ... 444s Selecting previously unselected package libisl23:arm64. 444s Preparing to unpack .../05-libisl23_0.27-1_arm64.deb ... 444s Unpacking libisl23:arm64 (0.27-1) ... 444s Selecting previously unselected package libmpc3:arm64. 444s Preparing to unpack .../06-libmpc3_1.3.1-1build2_arm64.deb ... 444s Unpacking libmpc3:arm64 (1.3.1-1build2) ... 444s Selecting previously unselected package cpp-14-aarch64-linux-gnu. 444s Preparing to unpack .../07-cpp-14-aarch64-linux-gnu_14.2.0-17ubuntu3_arm64.deb ... 444s Unpacking cpp-14-aarch64-linux-gnu (14.2.0-17ubuntu3) ... 444s Selecting previously unselected package cpp-14. 444s Preparing to unpack .../08-cpp-14_14.2.0-17ubuntu3_arm64.deb ... 444s Unpacking cpp-14 (14.2.0-17ubuntu3) ... 444s Selecting previously unselected package cpp-aarch64-linux-gnu. 444s Preparing to unpack .../09-cpp-aarch64-linux-gnu_4%3a14.2.0-1ubuntu1_arm64.deb ... 444s Unpacking cpp-aarch64-linux-gnu (4:14.2.0-1ubuntu1) ... 444s Selecting previously unselected package cpp. 444s Preparing to unpack .../10-cpp_4%3a14.2.0-1ubuntu1_arm64.deb ... 444s Unpacking cpp (4:14.2.0-1ubuntu1) ... 444s Selecting previously unselected package libcc1-0:arm64. 444s Preparing to unpack .../11-libcc1-0_15-20250222-0ubuntu1_arm64.deb ... 444s Unpacking libcc1-0:arm64 (15-20250222-0ubuntu1) ... 444s Selecting previously unselected package libgomp1:arm64. 444s Preparing to unpack .../12-libgomp1_15-20250222-0ubuntu1_arm64.deb ... 444s Unpacking libgomp1:arm64 (15-20250222-0ubuntu1) ... 444s Selecting previously unselected package libitm1:arm64. 444s Preparing to unpack .../13-libitm1_15-20250222-0ubuntu1_arm64.deb ... 444s Unpacking libitm1:arm64 (15-20250222-0ubuntu1) ... 444s Selecting previously unselected package libasan8:arm64. 444s Preparing to unpack .../14-libasan8_15-20250222-0ubuntu1_arm64.deb ... 444s Unpacking libasan8:arm64 (15-20250222-0ubuntu1) ... 445s Selecting previously unselected package liblsan0:arm64. 445s Preparing to unpack .../15-liblsan0_15-20250222-0ubuntu1_arm64.deb ... 445s Unpacking liblsan0:arm64 (15-20250222-0ubuntu1) ... 445s Selecting previously unselected package libtsan2:arm64. 445s Preparing to unpack .../16-libtsan2_15-20250222-0ubuntu1_arm64.deb ... 445s Unpacking libtsan2:arm64 (15-20250222-0ubuntu1) ... 445s Selecting previously unselected package libubsan1:arm64. 445s Preparing to unpack .../17-libubsan1_15-20250222-0ubuntu1_arm64.deb ... 445s Unpacking libubsan1:arm64 (15-20250222-0ubuntu1) ... 445s Selecting previously unselected package libhwasan0:arm64. 445s Preparing to unpack .../18-libhwasan0_15-20250222-0ubuntu1_arm64.deb ... 445s Unpacking libhwasan0:arm64 (15-20250222-0ubuntu1) ... 445s Selecting previously unselected package libgcc-14-dev:arm64. 445s Preparing to unpack .../19-libgcc-14-dev_14.2.0-17ubuntu3_arm64.deb ... 445s Unpacking libgcc-14-dev:arm64 (14.2.0-17ubuntu3) ... 445s Selecting previously unselected package gcc-14-aarch64-linux-gnu. 445s Preparing to unpack .../20-gcc-14-aarch64-linux-gnu_14.2.0-17ubuntu3_arm64.deb ... 445s Unpacking gcc-14-aarch64-linux-gnu (14.2.0-17ubuntu3) ... 445s Selecting previously unselected package gcc-14. 445s Preparing to unpack .../21-gcc-14_14.2.0-17ubuntu3_arm64.deb ... 445s Unpacking gcc-14 (14.2.0-17ubuntu3) ... 446s Selecting previously unselected package gcc-aarch64-linux-gnu. 446s Preparing to unpack .../22-gcc-aarch64-linux-gnu_4%3a14.2.0-1ubuntu1_arm64.deb ... 446s Unpacking gcc-aarch64-linux-gnu (4:14.2.0-1ubuntu1) ... 446s Selecting previously unselected package gcc. 446s Preparing to unpack .../23-gcc_4%3a14.2.0-1ubuntu1_arm64.deb ... 446s Unpacking gcc (4:14.2.0-1ubuntu1) ... 446s Selecting previously unselected package libstdc++-14-dev:arm64. 446s Preparing to unpack .../24-libstdc++-14-dev_14.2.0-17ubuntu3_arm64.deb ... 446s Unpacking libstdc++-14-dev:arm64 (14.2.0-17ubuntu3) ... 446s Selecting previously unselected package g++-14-aarch64-linux-gnu. 446s Preparing to unpack .../25-g++-14-aarch64-linux-gnu_14.2.0-17ubuntu3_arm64.deb ... 446s Unpacking g++-14-aarch64-linux-gnu (14.2.0-17ubuntu3) ... 446s Selecting previously unselected package g++-14. 446s Preparing to unpack .../26-g++-14_14.2.0-17ubuntu3_arm64.deb ... 446s Unpacking g++-14 (14.2.0-17ubuntu3) ... 446s Selecting previously unselected package g++-aarch64-linux-gnu. 446s Preparing to unpack .../27-g++-aarch64-linux-gnu_4%3a14.2.0-1ubuntu1_arm64.deb ... 446s Unpacking g++-aarch64-linux-gnu (4:14.2.0-1ubuntu1) ... 446s Selecting previously unselected package g++. 446s Preparing to unpack .../28-g++_4%3a14.2.0-1ubuntu1_arm64.deb ... 446s Unpacking g++ (4:14.2.0-1ubuntu1) ... 446s Selecting previously unselected package build-essential. 446s Preparing to unpack .../29-build-essential_12.10ubuntu1_arm64.deb ... 446s Unpacking build-essential (12.10ubuntu1) ... 446s Selecting previously unselected package libdebhelper-perl. 446s Preparing to unpack .../30-libdebhelper-perl_13.24.1ubuntu2_all.deb ... 446s Unpacking libdebhelper-perl (13.24.1ubuntu2) ... 446s Selecting previously unselected package libtool. 446s Preparing to unpack .../31-libtool_2.5.4-4_all.deb ... 446s Unpacking libtool (2.5.4-4) ... 446s Selecting previously unselected package dh-autoreconf. 446s Preparing to unpack .../32-dh-autoreconf_20_all.deb ... 446s Unpacking dh-autoreconf (20) ... 446s Selecting previously unselected package libarchive-zip-perl. 446s Preparing to unpack .../33-libarchive-zip-perl_1.68-1_all.deb ... 446s Unpacking libarchive-zip-perl (1.68-1) ... 446s Selecting previously unselected package libfile-stripnondeterminism-perl. 447s Preparing to unpack .../34-libfile-stripnondeterminism-perl_1.14.1-2_all.deb ... 447s Unpacking libfile-stripnondeterminism-perl (1.14.1-2) ... 447s Selecting previously unselected package dh-strip-nondeterminism. 447s Preparing to unpack .../35-dh-strip-nondeterminism_1.14.1-2_all.deb ... 447s Unpacking dh-strip-nondeterminism (1.14.1-2) ... 447s Selecting previously unselected package debugedit. 447s Preparing to unpack .../36-debugedit_1%3a5.1-2_arm64.deb ... 447s Unpacking debugedit (1:5.1-2) ... 447s Selecting previously unselected package dwz. 447s Preparing to unpack .../37-dwz_0.15-1build6_arm64.deb ... 447s Unpacking dwz (0.15-1build6) ... 447s Selecting previously unselected package gettext. 447s Preparing to unpack .../38-gettext_0.23.1-1_arm64.deb ... 447s Unpacking gettext (0.23.1-1) ... 447s Selecting previously unselected package intltool-debian. 447s Preparing to unpack .../39-intltool-debian_0.35.0+20060710.6_all.deb ... 447s Unpacking intltool-debian (0.35.0+20060710.6) ... 447s Selecting previously unselected package po-debconf. 447s Preparing to unpack .../40-po-debconf_1.0.21+nmu1_all.deb ... 447s Unpacking po-debconf (1.0.21+nmu1) ... 447s Selecting previously unselected package debhelper. 447s Preparing to unpack .../41-debhelper_13.24.1ubuntu2_all.deb ... 447s Unpacking debhelper (13.24.1ubuntu2) ... 447s Selecting previously unselected package dh-python. 447s Preparing to unpack .../42-dh-python_6.20250308_all.deb ... 447s Unpacking dh-python (6.20250308) ... 447s Selecting previously unselected package libxpm4:arm64. 447s Preparing to unpack .../43-libxpm4_1%3a3.5.17-1build2_arm64.deb ... 447s Unpacking libxpm4:arm64 (1:3.5.17-1build2) ... 447s Selecting previously unselected package iconx. 447s Preparing to unpack .../44-iconx_9.5.24a-2_arm64.deb ... 447s Unpacking iconx (9.5.24a-2) ... 447s Selecting previously unselected package libexpat1-dev:arm64. 447s Preparing to unpack .../45-libexpat1-dev_2.6.4-1_arm64.deb ... 447s Unpacking libexpat1-dev:arm64 (2.6.4-1) ... 447s Selecting previously unselected package libjs-jquery. 447s Preparing to unpack .../46-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 447s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 447s Selecting previously unselected package libjs-underscore. 447s Preparing to unpack .../47-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 447s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 447s Selecting previously unselected package libjs-sphinxdoc. 447s Preparing to unpack .../48-libjs-sphinxdoc_8.1.3-4_all.deb ... 447s Unpacking libjs-sphinxdoc (8.1.3-4) ... 447s Selecting previously unselected package zlib1g-dev:arm64. 447s Preparing to unpack .../49-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_arm64.deb ... 447s Unpacking zlib1g-dev:arm64 (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 447s Selecting previously unselected package libpython3.13-dev:arm64. 447s Preparing to unpack .../50-libpython3.13-dev_3.13.2-2_arm64.deb ... 447s Unpacking libpython3.13-dev:arm64 (3.13.2-2) ... 448s Selecting previously unselected package libpython3-dev:arm64. 448s Preparing to unpack .../51-libpython3-dev_3.13.2-2_arm64.deb ... 448s Unpacking libpython3-dev:arm64 (3.13.2-2) ... 448s Selecting previously unselected package libpython3-all-dev:arm64. 448s Preparing to unpack .../52-libpython3-all-dev_3.13.2-2_arm64.deb ... 448s Unpacking libpython3-all-dev:arm64 (3.13.2-2) ... 448s Selecting previously unselected package pybuild-plugin-autopkgtest. 448s Preparing to unpack .../53-pybuild-plugin-autopkgtest_6.20250308_all.deb ... 448s Unpacking pybuild-plugin-autopkgtest (6.20250308) ... 448s Selecting previously unselected package python3-all. 448s Preparing to unpack .../54-python3-all_3.13.2-2_arm64.deb ... 448s Unpacking python3-all (3.13.2-2) ... 448s Selecting previously unselected package python3.13-dev. 448s Preparing to unpack .../55-python3.13-dev_3.13.2-2_arm64.deb ... 448s Unpacking python3.13-dev (3.13.2-2) ... 448s Selecting previously unselected package python3-dev. 448s Preparing to unpack .../56-python3-dev_3.13.2-2_arm64.deb ... 448s Unpacking python3-dev (3.13.2-2) ... 448s Selecting previously unselected package python3-all-dev. 448s Preparing to unpack .../57-python3-all-dev_3.13.2-2_arm64.deb ... 448s Unpacking python3-all-dev (3.13.2-2) ... 448s Selecting previously unselected package python3-iniconfig. 448s Preparing to unpack .../58-python3-iniconfig_1.1.1-2_all.deb ... 448s Unpacking python3-iniconfig (1.1.1-2) ... 448s Selecting previously unselected package python3-packaging. 448s Preparing to unpack .../59-python3-packaging_24.2-1_all.deb ... 448s Unpacking python3-packaging (24.2-1) ... 448s Selecting previously unselected package python3-pluggy. 448s Preparing to unpack .../60-python3-pluggy_1.5.0-1_all.deb ... 448s Unpacking python3-pluggy (1.5.0-1) ... 448s Selecting previously unselected package python3-pytest. 448s Preparing to unpack .../61-python3-pytest_8.3.5-1_all.deb ... 448s 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triggers for man-db (2.13.0-1) ... 452s autopkgtest [10:33:09]: test pybuild-autopkgtest: pybuild-autopkgtest 452s autopkgtest [10:33:09]: test pybuild-autopkgtest: [----------------------- 452s pybuild-autopkgtest 452s I: pybuild base:311: cd /tmp/autopkgtest.MkXm69/autopkgtest_tmp/build; python3.13 -m pytest -v TestPyCIFRW.py 453s ============================= test session starts ============================== 453s platform linux -- Python 3.13.2, pytest-8.3.5, pluggy-1.5.0 -- /usr/bin/python3.13 453s cachedir: .pytest_cache 453s rootdir: /tmp/autopkgtest.MkXm69/autopkgtest_tmp/build 453s plugins: typeguard-4.4.2 453s collecting ... collected 182 items 453s 453s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 453s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 453s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 453s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 453s 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PASSED [ 24%] 453s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 453s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 453s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 453s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 453s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 453s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 453s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 453s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 453s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 453s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 453s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 453s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 453s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 453s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 453s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 453s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 453s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 453s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 453s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 453s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 453s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 453s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 453s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 453s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 453s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 453s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 453s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 453s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 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[ 72%] 468s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 468s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 468s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 468s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 469s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 470s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 470s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 470s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 471s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 471s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 472s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 472s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 473s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 473s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 474s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 474s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 475s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 475s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 476s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 476s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 478s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 482s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 484s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 486s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 489s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 491s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 494s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 496s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 499s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 502s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 504s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 506s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 508s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 508s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 511s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 513s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 516s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 518s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 521s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 523s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 525s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 528s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 530s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 533s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 536s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 538s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 541s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 543s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 546s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 546s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 546s 546s =============================== warnings summary =============================== 546s TestPyCIFRW.py: 18 warnings 546s :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. 546s 546s TestPyCIFRW.py: 10196 warnings 546s /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. 546s return numpy.matrix(input_arg),True 546s 546s TestPyCIFRW.py: 4975 warnings 546s /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. 546s return matrix(data, dtype=dtype, copy=False) 546s 546s TestPyCIFRW.py: 20 warnings 546s :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. 546s 546s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 546s ===== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 93.34s (0:01:33) ===== 546s autopkgtest [10:34:43]: test pybuild-autopkgtest: -----------------------] 547s pybuild-autopkgtest PASS 547s autopkgtest [10:34:44]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 547s autopkgtest [10:34:44]: @@@@@@@@@@@@@@@@@@@@ summary 547s command1 PASS 547s pybuild-autopkgtest PASS 565s nova [W] Using flock in prodstack6-arm64 565s Creating nova instance adt-plucky-arm64-pycifrw-20250315-102537-juju-7f2275-prod-proposed-migration-environment-20-9f5aacb3-c757-4399-ac3b-6c62fe2c3287 from image adt/ubuntu-plucky-arm64-server-20250315.img (UUID bd6e766c-b51f-4b53-86d6-23aa4d18f524)... 565s nova [W] Timed out waiting for 28e31be4-1302-4a8f-bcdb-c6deccf465d1 to get deleted.